(2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide

C29H28N6OS — CID 24817258

IUPAC(2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCn3c(-c4ccncc4)nc4ccccc43)n2)cc1
InChIInChI=1S/C29H28N6OS/c1-20-8-10-21(11-9-20)24-19-37-29(33-24)35-17-4-7-26(35)28(36)31-16-18-34-25-6-3-2-5-23(25)32-27(34)22-12-14-30-15-13-22/h2-3,5-6,8-15,19,26H,4,7,16-18H2,1H3,(H,31,36)/t26-/m1/s1
InChIKeyZYEIYTLVUQBXFU-AREMUKBSSA-N
MW508.65 g/mol
LogP5.32
Rot. Bonds7

About (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide

(2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 24817258) has the molecular formula C29H28N6OS and a molecular weight of 508.65 g/mol. Its IUPAC name is (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID24817258
Molecular FormulaC29H28N6OS
Molecular Weight508.65 g/mol
Exact Mass508.20
IUPAC Name(2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCn3c(-c4ccncc4)nc4ccccc43)n2)cc1
InChIInChI=1S/C29H28N6OS/c1-20-8-10-21(11-9-20)24-19-37-29(33-24)35-17-4-7-26(35)28(36)31-16-18-34-25-6-3-2-5-23(25)32-27(34)22-12-14-30-15-13-22/h2-3,5-6,8-15,19,26H,4,7,16-18H2,1H3,(H,31,36)/t26-/m1/s1
InChIKeyZYEIYTLVUQBXFU-AREMUKBSSA-N
XLogP5.32
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide (CID 24817258) is (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide is Cc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCn3c(-c4ccncc4)nc4ccccc43)n2)cc1.
What is the InChIKey of (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ZYEIYTLVUQBXFU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H28N6OS/c1-20-8-10-21(11-9-20)24-19-37-29(33-24)35-17-4-7-26(35)28(36)31-16-18-34-25-6-3-2-5-23(25)32-27(34)22-12-14-30-15-13-22/h2-3,5-6,8-15,19,26H,4,7,16-18H2,1H3,(H,31,36)/t26-/m1/s1.
What are the key properties of (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide?
(2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 508.65 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[2-(2-pyridin-4-ylbenzimidazol-1-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24817258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).