N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide

C27H37ClN4OS — CID 130183548

IUPACN-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide
SMILESCCCCCN(CCC)CCn1c(SC(C)C(=O)Nc2ccc(C)cc2Cl)nc2ccccc21
InChIInChI=1S/C27H37ClN4OS/c1-5-7-10-16-31(15-6-2)17-18-32-25-12-9-8-11-24(25)30-27(32)34-21(4)26(33)29-23-14-13-20(3)19-22(23)28/h8-9,11-14,19,21H,5-7,10,15-18H2,1-4H3,(H,29,33)
InChIKeyDCJFTTITKTYICA-UHFFFAOYSA-N
MW501.14 g/mol
LogP7.02
Rot. Bonds13

About N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide

N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 130183548) has the molecular formula C27H37ClN4OS and a molecular weight of 501.14 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide
PubChem CID130183548
Molecular FormulaC27H37ClN4OS
Molecular Weight501.14 g/mol
Exact Mass500.24
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide
SMILESCCCCCN(CCC)CCn1c(SC(C)C(=O)Nc2ccc(C)cc2Cl)nc2ccccc21
InChIInChI=1S/C27H37ClN4OS/c1-5-7-10-16-31(15-6-2)17-18-32-25-12-9-8-11-24(25)30-27(32)34-21(4)26(33)29-23-14-13-20(3)19-22(23)28/h8-9,11-14,19,21H,5-7,10,15-18H2,1-4H3,(H,29,33)
InChIKeyDCJFTTITKTYICA-UHFFFAOYSA-N
XLogP7.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.14
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide
CID 70695921
N-(2-chloro-4-methylphenyl)-2-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 70811209
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46618063
(2R)-N-(2,3-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246434
N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide
CID 18291460
N-(5-chloro-2-methylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46618093
(2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
CID 90069180
N-(2-chloro-4-methylphenyl)-2-(3-phenylimidazo[4,5-b]pyridin-2-yl)sulfanylpropanamide
CID 70811207
(2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27454820
N-(3-chloro-2-methylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46630033
(2R)-N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25352035
N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4882317

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide (CID 130183548) is N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide is CCCCCN(CCC)CCn1c(SC(C)C(=O)Nc2ccc(C)cc2Cl)nc2ccccc21.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is DCJFTTITKTYICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4OS/c1-5-7-10-16-31(15-6-2)17-18-32-25-12-9-8-11-24(25)30-27(32)34-21(4)26(33)29-23-14-13-20(3)19-22(23)28/h8-9,11-14,19,21H,5-7,10,15-18H2,1-4H3,(H,29,33).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide?
N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 501.14 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 130183548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).