N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C15H16N4OS2 — CID 78899884

IUPACN-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2(C#N)CCSC2)c(C)n1-c1nccs1
InChIInChI=1S/C15H16N4OS2/c1-10-7-12(11(2)19(10)14-17-4-6-22-14)13(20)18-15(8-16)3-5-21-9-15/h4,6-7H,3,5,9H2,1-2H3,(H,18,20)
InChIKeyDPCBCSIOLLZEOF-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.68
Rot. Bonds3

About N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78899884) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID78899884
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC NameN-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2(C#N)CCSC2)c(C)n1-c1nccs1
InChIInChI=1S/C15H16N4OS2/c1-10-7-12(11(2)19(10)14-17-4-6-22-14)13(20)18-15(8-16)3-5-21-9-15/h4,6-7H,3,5,9H2,1-2H3,(H,18,20)
InChIKeyDPCBCSIOLLZEOF-UHFFFAOYSA-N
XLogP2.68
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocyclohexyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78887415
2,5-dimethyl-N-(1-methylcyclobutyl)-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 136517728
N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
2,5-dimethyl-N-methylsulfonyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 146154693
1-[[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543872
2,5-dimethyl-N-[2-(methylamino)propyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 120826611
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
N-(1-amino-2-methylpropan-2-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 119523935
N-(4-fluoro-2-methylphenyl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86983285
2,5-dimethyl-N-piperidin-4-yl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide;dihydrochloride
CID 119388980
2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86983280
1-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539486

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78899884) is N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)NC2(C#N)CCSC2)c(C)n1-c1nccs1.
What is the InChIKey of N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is DPCBCSIOLLZEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-10-7-12(11(2)19(10)14-17-4-6-22-14)13(20)18-15(8-16)3-5-21-9-15/h4,6-7H,3,5,9H2,1-2H3,(H,18,20).
What are the key properties of N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiolan-3-yl)-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78899884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).