1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide

C30H33N7O4S2 — CID 71050043

IUPAC1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NCc3nncs3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H33N7O4S2/c1-30(2,33-17-27(38)21-7-6-8-23(15-21)36-43(40,41)24-9-4-3-5-10-24)13-14-37-19-32-25-16-22(11-12-26(25)37)29(39)31-18-28-35-34-20-42-28/h3-12,15-16,19-20,27,33,36,38H,13-14,17-18H2,1-2H3,(H,31,39)/t27-/m0/s1
InChIKeyJWOBRRSAHIACKJ-MHZLTWQESA-N
MW619.77 g/mol
LogP4.11
Rot. Bonds13

About 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide

1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 71050043) has the molecular formula C30H33N7O4S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID71050043
Molecular FormulaC30H33N7O4S2
Molecular Weight619.77 g/mol
Exact Mass619.20
IUPAC Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NCc3nncs3)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H33N7O4S2/c1-30(2,33-17-27(38)21-7-6-8-23(15-21)36-43(40,41)24-9-4-3-5-10-24)13-14-37-19-32-25-16-22(11-12-26(25)37)29(39)31-18-28-35-34-20-42-28/h3-12,15-16,19-20,27,33,36,38H,13-14,17-18H2,1-2H3,(H,31,39)/t27-/m0/s1
InChIKeyJWOBRRSAHIACKJ-MHZLTWQESA-N
XLogP4.11
TPSA151.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide (CID 71050043) is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide is CC(C)(CCn1cnc2cc(C(=O)NCc3nncs3)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-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is JWOBRRSAHIACKJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33N7O4S2/c1-30(2,33-17-27(38)21-7-6-8-23(15-21)36-43(40,41)24-9-4-3-5-10-24)13-14-37-19-32-25-16-22(11-12-26(25)37)29(39)31-18-28-35-34-20-42-28/h3-12,15-16,19-20,27,33,36,38H,13-14,17-18H2,1-2H3,(H,31,39)/t27-/m0/s1.
What are the key properties of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide?
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 619.77 g/mol, XLogP of 4.11, 13 rotatable bonds, 4 hydrogen bond donors, and 10 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-(1,3,4-thiadiazol-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 71050043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).