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

C14H15ClN4OS — CID 80618282

IUPAC5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCCC2)c1)c1nnc(Cl)s1
InChIInChI=1S/C14H15ClN4OS/c15-14-18-17-13(21-14)12(20)16-11-5-3-4-10(8-11)9-19-6-1-2-7-19/h3-5,8H,1-2,6-7,9H2,(H,16,20)
InChIKeyQVTHHVHVALQADH-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.04
Rot. Bonds4

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

5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80618282) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80618282
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCCC2)c1)c1nnc(Cl)s1
InChIInChI=1S/C14H15ClN4OS/c15-14-18-17-13(21-14)12(20)16-11-5-3-4-10(8-11)9-19-6-1-2-7-19/h3-5,8H,1-2,6-7,9H2,(H,16,20)
InChIKeyQVTHHVHVALQADH-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-[2-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618473
3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 46410670
1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide
CID 86620972
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167900333
5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide
CID 78949879
2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]quinoline-6-carboxamide
CID 55849634
5-chloro-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618465
4-amino-2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide;dihydrochloride
CID 119852975
5-chloro-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625234
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 80618282) is 5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(CN2CCCC2)c1)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QVTHHVHVALQADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c15-14-18-17-13(21-14)12(20)16-11-5-3-4-10(8-11)9-19-6-1-2-7-19/h3-5,8H,1-2,6-7,9H2,(H,16,20).
What are the key properties of 5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[3-(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-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80618282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).