2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide

C126H169N17O24S7 — CID 158991740

About 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide (PubChem CID 158991740) has the molecular formula C126H169N17O24S7 and a molecular weight of 2530.30 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide
• PubChem CID: 158991740
• Molecular Formula: C126H169N17O24S7
• Molecular Weight: 2530.30 g/mol
• Exact Mass: 2528.06
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CCNC2.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1CCN(C(=O)OC(C)(C)C)CCC1=O.CC1CCN(C(=O)OC(C)(C)C)Cc2sc(N)c(-c3nc4ccccc4s3)c21.CCC(=O)/N=N/C=O.CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O.N#CCc1nc2ccccc2s1
• InChI: InChI=1S/C23H27N3O3S2.C21H25N3O2S2.C18H19N3OS2.C15H25NO5.C14H23NO5.C12H21NO3.C10H17NO3.C9H6N2S.C4H6N2O2/c1-13-10-11-26(22(28)29-23(3,4)5)12-17-18(13)19(20(31-17)24-14(2)27)21-25-15-8-6-7-9-16(15)30-21;1-12-9-10-24(20(25)26-21(2,3)4)11-15-16(12)17(18(22)27-15)19-23-13-7-5-6-8-14(13)28-19;1-10-7-8-19-9-14-15(10)16(17(24-14)20-11(2)22)18-21-12-5-3-4-6-13(12)23-18;1-6-20-12(18)15(5)8-10-16(9-7-11(15)17)13(19)21-14(2,3)4;1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4;1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-5-9-11-7-3-1-2-4-8(7)12-9;1-2-4(8)6-5-3-7/h6-9,13H,10-12H2,1-5H3,(H,24,27);5-8,12H,9-11,22H2,1-4H3;3-6,10,19H,7-9H2,1-2H3,(H,20,22);6-10H2,1-5H3;10H,5-9H2,1-4H3;9H,5-8H2,1-4H3;4-7H2,1-3H3;1-4H,5H2;3H,2H2,1H3/b;;;;;;;;6-5+
• InChIKey: JQFZTQHTOOVITC-LLALMXDQSA-N
• XLogP: 27.28
• TPSA: 528.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 12
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2530.30
LogP ≤ 5	27.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide (CID 158991740) is 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CCNC2.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1CCN(C(=O)OC(C)(C)C)CCC1=O.CC1CCN(C(=O)OC(C)(C)C)Cc2sc(N)c(-c3nc4ccccc4s3)c21.CCC(=O)/N=N/C=O.CCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O.N#CCc1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide?

The InChIKey is JQFZTQHTOOVITC-LLALMXDQSA-N. The full InChI is InChI=1S/C23H27N3O3S2.C21H25N3O2S2.C18H19N3OS2.C15H25NO5.C14H23NO5.C12H21NO3.C10H17NO3.C9H6N2S.C4H6N2O2/c1-13-10-11-26(22(28)29-23(3,4)5)12-17-18(13)19(20(31-17)24-14(2)27)21-25-15-8-6-7-9-16(15)30-21;1-12-9-10-24(20(25)26-21(2,3)4)11-15-16(12)17(18(22)27-15)19-23-13-7-5-6-8-14(13)28-19;1-10-7-8-19-9-14-15(10)16(17(24-14)20-11(2)22)18-21-12-5-3-4-6-13(12)23-18;1-6-20-12(18)15(5)8-10-16(9-7-11(15)17)13(19)21-14(2,3)4;1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4;1-9-5-7-13(8-6-10(9)14)11(15)16-12(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-5-9-11-7-3-1-2-4-8(7)12-9;1-2-4(8)6-5-3-7/h6-9,13H,10-12H2,1-5H3,(H,24,27);5-8,12H,9-11,22H2,1-4H3;3-6,10,19H,7-9H2,1-2H3,(H,20,22);6-10H2,1-5H3;10H,5-9H2,1-4H3;9H,5-8H2,1-4H3;4-7H2,1-3H3;1-4H,5H2;3H,2H2,1H3/b;;;;;;;;6-5+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide?

2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide has a molecular weight of 2530.30 g/mol, XLogP of 27.28, 12 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)acetonitrile;N-[3-(1,3-benzothiazol-2-yl)-4-methyl-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate;1-O-tert-butyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-formyliminopropanamide is sourced from PubChem (CID 158991740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).