N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide

C20H21N5O2S — CID 45210061

IUPACN,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCN(C)C(=O)c1ccc(C2CCCN2C(=O)c2cccc(-n3cnnc3)c2)s1
InChIInChI=1S/C20H21N5O2S/c1-23(2)20(27)18-9-8-17(28-18)16-7-4-10-25(16)19(26)14-5-3-6-15(11-14)24-12-21-22-13-24/h3,5-6,8-9,11-13,16H,4,7,10H2,1-2H3
InChIKeyAIJVGZCHDVHQKJ-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.01
Rot. Bonds4

About N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide

N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide (PubChem CID 45210061) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide
PubChem CID45210061
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCN(C)C(=O)c1ccc(C2CCCN2C(=O)c2cccc(-n3cnnc3)c2)s1
InChIInChI=1S/C20H21N5O2S/c1-23(2)20(27)18-9-8-17(28-18)16-7-4-10-25(16)19(26)14-5-3-6-15(11-14)24-12-21-22-13-24/h3,5-6,8-9,11-13,16H,4,7,10H2,1-2H3
InChIKeyAIJVGZCHDVHQKJ-UHFFFAOYSA-N
XLogP3.01
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97138582
5-[1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N,N-diethylthiophene-2-carboxamide
CID 45215784
[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 125018773
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110103842
[2-(4-fluorophenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70775438
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97120424
N,N-dimethyl-5-[1-(3-pyridin-2-ylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
CID 45197404
[2-(4-fluorophenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72928211
[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95121040
[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110103587
(4-methylphenyl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952989
[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 96579588

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide (CID 45210061) is N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide is CN(C)C(=O)c1ccc(C2CCCN2C(=O)c2cccc(-n3cnnc3)c2)s1.
What is the InChIKey of N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The InChIKey is AIJVGZCHDVHQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-23(2)20(27)18-9-8-17(28-18)16-7-4-10-25(16)19(26)14-5-3-6-15(11-14)24-12-21-22-13-24/h3,5-6,8-9,11-13,16H,4,7,10H2,1-2H3.
What are the key properties of N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 45210061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).