5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C14H15ClN4OS — CID 80618473

IUPAC5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1CN1CCCC1)c1nnc(Cl)s1
InChIInChI=1S/C14H15ClN4OS/c15-14-18-17-13(21-14)12(20)16-11-6-2-1-5-10(11)9-19-7-3-4-8-19/h1-2,5-6H,3-4,7-9H2,(H,16,20)
InChIKeyNTGMWSUSBAVSCT-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.04
Rot. Bonds4

About 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80618473) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80618473
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1CN1CCCC1)c1nnc(Cl)s1
InChIInChI=1S/C14H15ClN4OS/c15-14-18-17-13(21-14)12(20)16-11-6-2-1-5-10(11)9-19-7-3-4-8-19/h1-2,5-6H,3-4,7-9H2,(H,16,20)
InChIKeyNTGMWSUSBAVSCT-UHFFFAOYSA-N
XLogP3.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618282
2-bromo-N-[2-(pyrrolidin-1-ylmethyl)phenyl]furan-3-carboxamide
CID 106853302
2,6-dimethyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyridine-4-carboxamide
CID 131894977
3,5-dichloro-N-[2-(morpholin-4-ylmethyl)phenyl]benzamide
CID 55898935
2-amino-2-ethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79814004
4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55204824
5-fluoro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 131894722
1-pentan-3-yl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 75385005
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 43701552
5-chloro-N-(2-methyl-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617853
4-(azepan-1-ylmethyl)-N-(2-ethylphenyl)benzamide
CID 43919325

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 80618473) is 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1CN1CCCC1)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NTGMWSUSBAVSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c15-14-18-17-13(21-14)12(20)16-11-6-2-1-5-10(11)9-19-7-3-4-8-19/h1-2,5-6H,3-4,7-9H2,(H,16,20).
What are the key properties of 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 322.82 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80618473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).