2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C23H25N5O3S3 — CID 25042013

IUPAC2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H25N5O3S3/c1-3-4-11-28-20-10-9-17(34(24,30)31)12-18(20)26-23(28)33-14-21(29)27-22-25-19(13-32-22)16-7-5-15(2)6-8-16/h5-10,12-13H,3-4,11,14H2,1-2H3,(H2,24,30,31)(H,25,27,29)
InChIKeyITPLEMHNSGHLCF-UHFFFAOYSA-N
MW515.69 g/mol
LogP4.65
Rot. Bonds9

About 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 25042013) has the molecular formula C23H25N5O3S3 and a molecular weight of 515.69 g/mol. Its IUPAC name is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID25042013
Molecular FormulaC23H25N5O3S3
Molecular Weight515.69 g/mol
Exact Mass515.11
IUPAC Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H25N5O3S3/c1-3-4-11-28-20-10-9-17(34(24,30)31)12-18(20)26-23(28)33-14-21(29)27-22-25-19(13-32-22)16-7-5-15(2)6-8-16/h5-10,12-13H,3-4,11,14H2,1-2H3,(H2,24,30,31)(H,25,27,29)
InChIKeyITPLEMHNSGHLCF-UHFFFAOYSA-N
XLogP4.65
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 25039119
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,4-dibromophenyl)acetamide
CID 25042714
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,5-dichlorophenyl)acetamide
CID 4809467
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4798979
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 4852149
dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 25044692
N-(4-phenyl-1,3-thiazol-2-yl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24569101
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40590464
(2S)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 25399273
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 25042013) is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is CCCCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ITPLEMHNSGHLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S3/c1-3-4-11-28-20-10-9-17(34(24,30)31)12-18(20)26-23(28)33-14-21(29)27-22-25-19(13-32-22)16-7-5-15(2)6-8-16/h5-10,12-13H,3-4,11,14H2,1-2H3,(H2,24,30,31)(H,25,27,29).
What are the key properties of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 515.69 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 25042013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).