N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide

C23H28ClN3OS — CID 18733972

IUPACN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide
SMILESCCCn1c(CN(CC(C)C)C(=O)c2ccc(SC)cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C23H28ClN3OS/c1-5-12-27-21-13-18(24)8-11-20(21)25-22(27)15-26(14-16(2)3)23(28)17-6-9-19(29-4)10-7-17/h6-11,13,16H,5,12,14-15H2,1-4H3
InChIKeyJSUDFFOSALUNQK-UHFFFAOYSA-N
MW430.02 g/mol
LogP6.12
Rot. Bonds8

About N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide

N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide (PubChem CID 18733972) has the molecular formula C23H28ClN3OS and a molecular weight of 430.02 g/mol. Its IUPAC name is N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide
PubChem CID18733972
Molecular FormulaC23H28ClN3OS
Molecular Weight430.02 g/mol
Exact Mass429.16
IUPAC NameN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide
SMILESCCCn1c(CN(CC(C)C)C(=O)c2ccc(SC)cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C23H28ClN3OS/c1-5-12-27-21-13-18(24)8-11-20(21)25-22(27)15-26(14-16(2)3)23(28)17-6-9-19(29-4)10-7-17/h6-11,13,16H,5,12,14-15H2,1-4H3
InChIKeyJSUDFFOSALUNQK-UHFFFAOYSA-N
XLogP6.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.02
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 18733836
N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18734629
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 18733828
N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18734535
2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide
CID 18732433
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 18733917
N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)thiophene-3-carboxamide
CID 18734022
3,4-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide
CID 18732740
3-bromo-N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18732892
3-fluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 18733036
3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)benzamide;3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 159808543
2,5-dichloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
CID 18732526

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide (CID 18733972) is N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide is CCCn1c(CN(CC(C)C)C(=O)c2ccc(SC)cc2)nc2ccc(Cl)cc21.
What is the InChIKey of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide?
The InChIKey is JSUDFFOSALUNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3OS/c1-5-12-27-21-13-18(24)8-11-20(21)25-22(27)15-26(14-16(2)3)23(28)17-6-9-19(29-4)10-7-17/h6-11,13,16H,5,12,14-15H2,1-4H3.
What are the key properties of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide?
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide has a molecular weight of 430.02 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 18733972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).