(2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide

C29H26N4OS — CID 141255924

IUPAC(2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1)[C@@H]1CCCN1c1cc2ccccc2[nH]1
InChIInChI=1S/C29H26N4OS/c34-28(24-16-9-17-33(24)26-19-22-14-7-8-15-23(22)30-26)32-29-31-27(21-12-5-2-6-13-21)25(35-29)18-20-10-3-1-4-11-20/h1-8,10-15,19,24,30H,9,16-18H2,(H,31,32,34)/t24-/m0/s1
InChIKeyYJABUZLHXZFHSL-DEOSSOPVSA-N
MW478.62 g/mol
LogP6.49
Rot. Bonds6

About (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide

(2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 141255924) has the molecular formula C29H26N4OS and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide
PubChem CID141255924
Molecular FormulaC29H26N4OS
Molecular Weight478.62 g/mol
Exact Mass478.18
IUPAC Name(2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1)[C@@H]1CCCN1c1cc2ccccc2[nH]1
InChIInChI=1S/C29H26N4OS/c34-28(24-16-9-17-33(24)26-19-22-14-7-8-15-23(22)30-26)32-29-31-27(21-12-5-2-6-13-21)25(35-29)18-20-10-3-1-4-11-20/h1-8,10-15,19,24,30H,9,16-18H2,(H,31,32,34)/t24-/m0/s1
InChIKeyYJABUZLHXZFHSL-DEOSSOPVSA-N
XLogP6.49
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide (CID 141255924) is (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nc(-c2ccccc2)c(Cc2ccccc2)s1)[C@@H]1CCCN1c1cc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is YJABUZLHXZFHSL-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26N4OS/c34-28(24-16-9-17-33(24)26-19-22-14-7-8-15-23(22)30-26)32-29-31-27(21-12-5-2-6-13-21)25(35-29)18-20-10-3-1-4-11-20/h1-8,10-15,19,24,30H,9,16-18H2,(H,31,32,34)/t24-/m0/s1.
What are the key properties of (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide?
(2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-1-(1H-indol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 141255924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).