5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide

C16H14N4O2S — CID 3848823

IUPAC5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(CC#N)n2)n1Cc1ccco1
InChIInChI=1S/C16H14N4O2S/c1-10-12(16(18)21)7-14(13-9-23-15(19-13)4-5-17)20(10)8-11-3-2-6-22-11/h2-3,6-7,9H,4,8H2,1H3,(H2,18,21)
InChIKeyPZZUULHPRSJUQS-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.73
Rot. Bonds5

About 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide

5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3848823) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
PubChem CID3848823
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2csc(CC#N)n2)n1Cc1ccco1
InChIInChI=1S/C16H14N4O2S/c1-10-12(16(18)21)7-14(13-9-23-15(19-13)4-5-17)20(10)8-11-3-2-6-22-11/h2-3,6-7,9H,4,8H2,1H3,(H2,18,21)
InChIKeyPZZUULHPRSJUQS-UHFFFAOYSA-N
XLogP2.73
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3844613
5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-[(2,4-difluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3851970
1-[(4-fluorophenyl)methyl]-5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 134082251
1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3731735
5-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 3839367
N,N-diethyl-1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134082544
1-(furan-2-ylmethyl)-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 4254737
1-(furan-2-ylmethyl)-2-methyl-N-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3853042
5-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 4665187
1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 4598977
(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone
CID 134082385
1-[(2,6-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848725

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide (CID 3848823) is 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2csc(CC#N)n2)n1Cc1ccco1.
What is the InChIKey of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is PZZUULHPRSJUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-10-12(16(18)21)7-14(13-9-23-15(19-13)4-5-17)20(10)8-11-3-2-6-22-11/h2-3,6-7,9H,4,8H2,1H3,(H2,18,21).
What are the key properties of 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide?
5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3848823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).