2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one

C80H95Cl2N13O4S7 — CID 157185444

About 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one

2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one (PubChem CID 157185444) has the molecular formula C80H95Cl2N13O4S7 and a molecular weight of 1598.10 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one
• PubChem CID: 157185444
• Molecular Formula: C80H95Cl2N13O4S7
• Molecular Weight: 1598.10 g/mol
• Exact Mass: 1595.51
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one
• SMILES: C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CC(C)N1CCC(=O)CC1.CC(C)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.N#CCc1nc2ccccc2s1.O=C(Cl)CCCl
• InChI: InChI=1S/C23H30N4OS2.C20H21N3OS2.C17H19N3S2.C9H6N2S.C8H15NO.C3H4Cl2O/c1-14(2)24-11-9-20(28)26-23-21(22-25-17-7-5-6-8-18(17)29-22)16-10-12-27(15(3)4)13-19(16)30-23;1-4-17(24)22-20-18(19-21-14-7-5-6-8-15(14)25-19)13-9-10-23(12(2)3)11-16(13)26-20;1-10(2)20-8-7-11-14(9-20)21-16(18)15(11)17-19-12-5-3-4-6-13(12)22-17;10-6-5-9-11-7-3-1-2-4-8(7)12-9;1-7(2)9-5-3-8(10)4-6-9;4-2-1-3(5)6/h5-8,14-15,24H,9-13H2,1-4H3,(H,26,28);4-8,12H,1,9-11H2,2-3H3,(H,22,24);3-6,10H,7-9,18H2,1-2H3;1-4H,5H2;7H,3-6H2,1-2H3;1-2H2
• InChIKey: APBJDACRYVMINB-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 218.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.10
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one (CID 157185444) is 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one is C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.CC(C)N1CCC(=O)CC1.CC(C)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2.N#CCc1nc2ccccc2s1.O=C(Cl)CCCl.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one?

The InChIKey is APBJDACRYVMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS2.C20H21N3OS2.C17H19N3S2.C9H6N2S.C8H15NO.C3H4Cl2O/c1-14(2)24-11-9-20(28)26-23-21(22-25-17-7-5-6-8-18(17)29-22)16-10-12-27(15(3)4)13-19(16)30-23;1-4-17(24)22-20-18(19-21-14-7-5-6-8-15(14)25-19)13-9-10-23(12(2)3)11-16(13)26-20;1-10(2)20-8-7-11-14(9-20)21-16(18)15(11)17-19-12-5-3-4-6-13(12)22-17;10-6-5-9-11-7-3-1-2-4-8(7)12-9;1-7(2)9-5-3-8(10)4-6-9;4-2-1-3(5)6/h5-8,14-15,24H,9-13H2,1-4H3,(H,26,28);4-8,12H,1,9-11H2,2-3H3,(H,22,24);3-6,10H,7-9,18H2,1-2H3;1-4H,5H2;7H,3-6H2,1-2H3;1-2H2.

What are the key properties of 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one?

2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one has a molecular weight of 1598.10 g/mol, XLogP of 19.21, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)acetonitrile;3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide;N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]prop-2-enamide;3-chloropropanoyl chloride;1-propan-2-ylpiperidin-4-one is sourced from PubChem (CID 157185444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).