N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide

C16H18BrN5O3S3 — CID 25039593

IUPACN-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCCCn1c(SCC(=O)Nc2ncc(Br)s2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C16H18BrN5O3S3/c1-2-3-6-22-12-5-4-10(28(18,24)25)7-11(12)20-16(22)26-9-14(23)21-15-19-8-13(17)27-15/h4-5,7-8H,2-3,6,9H2,1H3,(H2,18,24,25)(H,19,21,23)
InChIKeyBQBZARVREOYTNB-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.43
Rot. Bonds8

About N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide

N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 25039593) has the molecular formula C16H18BrN5O3S3 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID25039593
Molecular FormulaC16H18BrN5O3S3
Molecular Weight504.46 g/mol
Exact Mass502.98
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCCCn1c(SCC(=O)Nc2ncc(Br)s2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C16H18BrN5O3S3/c1-2-3-6-22-12-5-4-10(28(18,24)25)7-11(12)20-16(22)26-9-14(23)21-15-19-8-13(17)27-15/h4-5,7-8H,2-3,6,9H2,1H3,(H2,18,24,25)(H,19,21,23)
InChIKeyBQBZARVREOYTNB-UHFFFAOYSA-N
XLogP3.43
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (CID 25039593) is N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is CCCCn1c(SCC(=O)Nc2ncc(Br)s2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is BQBZARVREOYTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3S3/c1-2-3-6-22-12-5-4-10(28(18,24)25)7-11(12)20-16(22)26-9-14(23)21-15-19-8-13(17)27-15/h4-5,7-8H,2-3,6,9H2,1H3,(H2,18,24,25)(H,19,21,23).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 504.46 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 25039593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).