4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate

C106H143BrCl3N21O13S2 — CID 164992840

About 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate

4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate (PubChem CID 164992840) has the molecular formula C106H143BrCl3N21O13S2 and a molecular weight of 2169.84 g/mol. Its IUPAC name is 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate.

Molecular Properties

• Compound Name: 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate
• PubChem CID: 164992840
• Molecular Formula: C106H143BrCl3N21O13S2
• Molecular Weight: 2169.84 g/mol
• Exact Mass: 2165.89
• IUPAC Name: 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate
• SMILES: CC.CC(C)(C)OC(=O)N1CCCNCC1.CN(C)C(=O)c1ccc(Br)cc1.CN(C)C(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1.CN(C)C(=O)c1ccc(N2CCCN(c3ccnc(Cl)c3C#N)CC2)cc1.CN(C)C(=O)c1ccc(N2CCCNCC2)cc1.COC(=O)CS.COC(=O)c1sc2nccc(N3CCCN(c4ccc(C(=O)N(C)C)cc4)CC3)c2c1N.N#Cc1c(Cl)ccnc1Cl
• InChI: InChI=1S/C23H27N5O3S.C20H22ClN5O.C19H29N3O3.C14H21N3O.C10H20N2O2.C9H10BrNO.C6H2Cl2N2.C3H6O2S.C2H6/c1-26(2)22(29)15-5-7-16(8-6-15)27-11-4-12-28(14-13-27)17-9-10-25-21-18(17)19(24)20(32-21)23(30)31-3;1-24(2)20(27)15-4-6-16(7-5-15)25-10-3-11-26(13-12-25)18-8-9-23-19(21)17(18)14-22;1-19(2,3)25-18(24)22-12-6-11-21(13-14-22)16-9-7-15(8-10-16)17(23)20(4)5;1-16(2)14(18)12-4-6-13(7-5-12)17-10-3-8-15-9-11-17;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;1-11(2)9(12)7-3-5-8(10)6-4-7;7-5-1-2-10-6(8)4(5)3-9;1-5-3(4)2-6;1-2/h5-10H,4,11-14,24H2,1-3H3;4-9H,3,10-13H2,1-2H3;7-10H,6,11-14H2,1-5H3;4-7,15H,3,8-11H2,1-2H3;11H,4-8H2,1-3H3;3-6H,1-2H3;1-2H;6H,2H2,1H3;1-2H3
• InChIKey: HCODGOKVOVUGAB-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 369.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2169.84
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate?

The IUPAC name of 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate (CID 164992840) is 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate.

What is the SMILES notation for 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate?

The canonical SMILES for 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate is CC.CC(C)(C)OC(=O)N1CCCNCC1.CN(C)C(=O)c1ccc(Br)cc1.CN(C)C(=O)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1.CN(C)C(=O)c1ccc(N2CCCN(c3ccnc(Cl)c3C#N)CC2)cc1.CN(C)C(=O)c1ccc(N2CCCNCC2)cc1.COC(=O)CS.COC(=O)c1sc2nccc(N3CCCN(c4ccc(C(=O)N(C)C)cc4)CC3)c2c1N.N#Cc1c(Cl)ccnc1Cl.

What is the InChIKey of 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate?

The InChIKey is HCODGOKVOVUGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S.C20H22ClN5O.C19H29N3O3.C14H21N3O.C10H20N2O2.C9H10BrNO.C6H2Cl2N2.C3H6O2S.C2H6/c1-26(2)22(29)15-5-7-16(8-6-15)27-11-4-12-28(14-13-27)17-9-10-25-21-18(17)19(24)20(32-21)23(30)31-3;1-24(2)20(27)15-4-6-16(7-5-15)25-10-3-11-26(13-12-25)18-8-9-23-19(21)17(18)14-22;1-19(2,3)25-18(24)22-12-6-11-21(13-14-22)16-9-7-15(8-10-16)17(23)20(4)5;1-16(2)14(18)12-4-6-13(7-5-12)17-10-3-8-15-9-11-17;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;1-11(2)9(12)7-3-5-8(10)6-4-7;7-5-1-2-10-6(8)4(5)3-9;1-5-3(4)2-6;1-2/h5-10H,4,11-14,24H2,1-3H3;4-9H,3,10-13H2,1-2H3;7-10H,6,11-14H2,1-5H3;4-7,15H,3,8-11H2,1-2H3;11H,4-8H2,1-3H3;3-6H,1-2H3;1-2H;6H,2H2,1H3;1-2H3.

What are the key properties of 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate?

4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate has a molecular weight of 2169.84 g/mol, XLogP of 16.88, 13 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate is sourced from PubChem (CID 164992840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).