4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide

C21H24N3OS2+ — CID 8533303

IUPAC4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccsc2)sc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C21H23N3OS2/c1-15-19(27-21(23-15)18-8-11-26-14-18)20(25)22-12-16-4-6-17(7-5-16)13-24-9-2-3-10-24/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H,22,25)/p+1
InChIKeyUOHYKOVEZGQTPX-UHFFFAOYSA-O
MW398.58 g/mol
LogP3.29
Rot. Bonds6

About 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide

4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 8533303) has the molecular formula C21H24N3OS2+ and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
PubChem CID8533303
Molecular FormulaC21H24N3OS2+
Molecular Weight398.58 g/mol
Exact Mass398.14
IUPAC Name4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccsc2)sc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C21H23N3OS2/c1-15-19(27-21(23-15)18-8-11-26-14-18)20(25)22-12-16-4-6-17(7-5-16)13-24-9-2-3-10-24/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H,22,25)/p+1
InChIKeyUOHYKOVEZGQTPX-UHFFFAOYSA-O
XLogP3.29
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 17489055
4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 32915631
N-(3-methoxypropyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 46628023
N-(2-chloroprop-2-enyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 115636535
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 71890376
N-(2-hydroxy-3-methylbutyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 115744537
N-(1H-benzimidazol-2-ylmethyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 51237481
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 27821835
4-methyl-N-(3-phenoxypropyl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 55431404
4-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 41413211
N-cyano-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 79194223
4-methyl-N-(2-methylbutan-2-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 47119834

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide (CID 8533303) is 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccc(C[NH+]2CCCC2)cc1.
What is the InChIKey of 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is UOHYKOVEZGQTPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3OS2/c1-15-19(27-21(23-15)18-8-11-26-14-18)20(25)22-12-16-4-6-17(7-5-16)13-24-9-2-3-10-24/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H,22,25)/p+1.
What are the key properties of 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 8533303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).