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

C30H32N6O4S2 — CID 89225252

IUPAC1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)Nc3nccs3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H32N6O4S2/c1-30(2,13-15-36-20-32-25-18-22(11-12-26(25)36)28(38)34-29-31-14-16-41-29)33-19-27(37)21-7-6-8-23(17-21)35-42(39,40)24-9-4-3-5-10-24/h3-12,14,16-18,20,27,33,35,37H,13,15,19H2,1-2H3,(H,31,34,38)/t27-/m0/s1
InChIKeyUTEUTHMTEVUVEN-MHZLTWQESA-N
MW604.76 g/mol
LogP5.04
Rot. Bonds12

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

1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide (PubChem CID 89225252) has the molecular formula C30H32N6O4S2 and a molecular weight of 604.76 g/mol. Its IUPAC name is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
PubChem CID89225252
Molecular FormulaC30H32N6O4S2
Molecular Weight604.76 g/mol
Exact Mass604.19
IUPAC Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)Nc3nccs3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H32N6O4S2/c1-30(2,13-15-36-20-32-25-18-22(11-12-26(25)36)28(38)34-29-31-14-16-41-29)33-19-27(37)21-7-6-8-23(17-21)35-42(39,40)24-9-4-3-5-10-24/h3-12,14,16-18,20,27,33,35,37H,13,15,19H2,1-2H3,(H,31,34,38)/t27-/m0/s1
InChIKeyUTEUTHMTEVUVEN-MHZLTWQESA-N
XLogP5.04
TPSA138.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 55.04
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-2-yl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide (CID 89225252) is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)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-2-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide is CC(C)(CCn1cnc2cc(C(=O)Nc3nccs3)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-2-yl)benzimidazole-5-carboxamide?
The InChIKey is UTEUTHMTEVUVEN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N6O4S2/c1-30(2,13-15-36-20-32-25-18-22(11-12-26(25)36)28(38)34-29-31-14-16-41-29)33-19-27(37)21-7-6-8-23(17-21)35-42(39,40)24-9-4-3-5-10-24/h3-12,14,16-18,20,27,33,35,37H,13,15,19H2,1-2H3,(H,31,34,38)/t27-/m0/s1.
What are the key properties of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide?
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide has a molecular weight of 604.76 g/mol, XLogP of 5.04, 12 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-2-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 89225252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).