(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

C26H22N4O2S — CID 93099947

IUPAC(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H22N4O2S/c31-23(27-26-29-28-24(33-26)20-10-5-2-6-11-20)22-12-7-17-30(22)25(32)21-15-13-19(14-16-21)18-8-3-1-4-9-18/h1-6,8-11,13-16,22H,7,12,17H2,(H,27,29,31)/t22-/m0/s1
InChIKeySAWPECZSMQOCQE-QFIPXVFZSA-N
MW454.56 g/mol
LogP5.12
Rot. Bonds5

About (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 93099947) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID93099947
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H22N4O2S/c31-23(27-26-29-28-24(33-26)20-10-5-2-6-11-20)22-12-7-17-30(22)25(32)21-15-13-19(14-16-21)18-8-3-1-4-9-18/h1-6,8-11,13-16,22H,7,12,17H2,(H,27,29,31)/t22-/m0/s1
InChIKeySAWPECZSMQOCQE-QFIPXVFZSA-N
XLogP5.12
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-benzoyl-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 7356490
1-(3,5-dichlorobenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42757512
1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42662140
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide
CID 42763245
(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 7412166
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide
CID 42757596
1-(3-fluorobenzoyl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3902070
1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42757702
1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3464780
1-(4-butoxybenzoyl)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662187
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 4529748
1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3380813

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (CID 93099947) is (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is SAWPECZSMQOCQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22N4O2S/c31-23(27-26-29-28-24(33-26)20-10-5-2-6-11-20)22-12-7-17-30(22)25(32)21-15-13-19(14-16-21)18-8-3-1-4-9-18/h1-6,8-11,13-16,22H,7,12,17H2,(H,27,29,31)/t22-/m0/s1.
What are the key properties of (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 93099947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).