2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide

C18H23N5O3S3 — CID 46683565

IUPAC2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCCCCn1c(CSc2nc(C)c(CC(N)=O)s2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H23N5O3S3/c1-3-4-7-23-14-6-5-12(29(20,25)26)8-13(14)22-17(23)10-27-18-21-11(2)15(28-18)9-16(19)24/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,19,24)(H2,20,25,26)
InChIKeyPPOXWCPBGSHLLP-UHFFFAOYSA-N
MW453.62 g/mol
LogP2.57
Rot. Bonds9

About 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide

2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 46683565) has the molecular formula C18H23N5O3S3 and a molecular weight of 453.62 g/mol. Its IUPAC name is 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID46683565
Molecular FormulaC18H23N5O3S3
Molecular Weight453.62 g/mol
Exact Mass453.10
IUPAC Name2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCCCCn1c(CSc2nc(C)c(CC(N)=O)s2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H23N5O3S3/c1-3-4-7-23-14-6-5-12(29(20,25)26)8-13(14)22-17(23)10-27-18-21-11(2)15(28-18)9-16(19)24/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,19,24)(H2,20,25,26)
InChIKeyPPOXWCPBGSHLLP-UHFFFAOYSA-N
XLogP2.57
TPSA133.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-butyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 7494246
1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 7494203
2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide
CID 24584849
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 40709893
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
CID 38895198
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 25039119
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42918344
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide
CID 40660240
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
CID 29349929

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide (CID 46683565) is 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide is CCCCn1c(CSc2nc(C)c(CC(N)=O)s2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is PPOXWCPBGSHLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S3/c1-3-4-7-23-14-6-5-12(29(20,25)26)8-13(14)22-17(23)10-27-18-21-11(2)15(28-18)9-16(19)24/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,19,24)(H2,20,25,26).
What are the key properties of 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide?
2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 453.62 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-butyl-5-sulfamoylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 46683565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).