(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide

C17H16Cl2N4O2S — CID 51937393

IUPAC(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O2S/c18-11-6-5-10(8-12(11)19)16(25)23-7-1-2-13(23)14(24)20-17-22-21-15(26-17)9-3-4-9/h5-6,8-9,13H,1-4,7H2,(H,20,22,24)/t13-/m0/s1
InChIKeyHCFMWIRJZGLCLQ-ZDUSSCGKSA-N
MW411.31 g/mol
LogP3.97
Rot. Bonds4

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

(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 51937393) has the molecular formula C17H16Cl2N4O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is (2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID51937393
Molecular FormulaC17H16Cl2N4O2S
Molecular Weight411.31 g/mol
Exact Mass410.04
IUPAC Name(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N4O2S/c18-11-6-5-10(8-12(11)19)16(25)23-7-1-2-13(23)14(24)20-17-22-21-15(26-17)9-3-4-9/h5-6,8-9,13H,1-4,7H2,(H,20,22,24)/t13-/m0/s1
InChIKeyHCFMWIRJZGLCLQ-ZDUSSCGKSA-N
XLogP3.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3464780
1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662254
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(3,4-dichlorobenzoyl)-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 51937768
N-(4-bromo-2-methylphenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112819222
1-(3,5-dichlorobenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42757512
N-(2-bromo-4-fluorophenyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112835545
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
1-(3,4-dichlorobenzoyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119453399
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
1-(3,4-dichlorobenzoyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119503508
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112833762

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide (CID 51937393) is (2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide is O=C(Nc1nnc(C2CC2)s1)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is HCFMWIRJZGLCLQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S/c18-11-6-5-10(8-12(11)19)16(25)23-7-1-2-13(23)14(24)20-17-22-21-15(26-17)9-3-4-9/h5-6,8-9,13H,1-4,7H2,(H,20,22,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 411.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51937393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).