1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide

C31H34N6O4S2 — CID 71050246

IUPAC1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NCc3cncs3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H34N6O4S2/c1-31(2,35-19-29(38)22-7-6-8-24(15-22)36-43(40,41)26-9-4-3-5-10-26)13-14-37-20-34-27-16-23(11-12-28(27)37)30(39)33-18-25-17-32-21-42-25/h3-12,15-17,20-21,29,35-36,38H,13-14,18-19H2,1-2H3,(H,33,39)/t29-/m0/s1
InChIKeyAUYNGXWTYIEZGX-LJAQVGFWSA-N
MW618.79 g/mol
LogP4.72
Rot. Bonds13

About 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide

1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 71050246) has the molecular formula C31H34N6O4S2 and a molecular weight of 618.79 g/mol. Its IUPAC name is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide
PubChem CID71050246
Molecular FormulaC31H34N6O4S2
Molecular Weight618.79 g/mol
Exact Mass618.21
IUPAC Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NCc3cncs3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H34N6O4S2/c1-31(2,35-19-29(38)22-7-6-8-24(15-22)36-43(40,41)26-9-4-3-5-10-26)13-14-37-20-34-27-16-23(11-12-28(27)37)30(39)33-18-25-17-32-21-42-25/h3-12,15-17,20-21,29,35-36,38H,13-14,18-19H2,1-2H3,(H,33,39)/t29-/m0/s1
InChIKeyAUYNGXWTYIEZGX-LJAQVGFWSA-N
XLogP4.72
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.79
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide (CID 71050246) is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide is CC(C)(CCn1cnc2cc(C(=O)NCc3cncs3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is AUYNGXWTYIEZGX-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N6O4S2/c1-31(2,35-19-29(38)22-7-6-8-24(15-22)36-43(40,41)26-9-4-3-5-10-26)13-14-37-20-34-27-16-23(11-12-28(27)37)30(39)33-18-25-17-32-21-42-25/h3-12,15-17,20-21,29,35-36,38H,13-14,18-19H2,1-2H3,(H,33,39)/t29-/m0/s1.
What are the key properties of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide?
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 618.79 g/mol, XLogP of 4.72, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 71050246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).