1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile

C17H18N4S2 — CID 70707566

IUPAC1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN(C)Cc2csc(-c3cccs3)n2)cc1C#N
InChIInChI=1S/C17H18N4S2/c1-3-21-10-13(7-15(21)8-18)9-20(2)11-14-12-23-17(19-14)16-5-4-6-22-16/h4-7,10,12H,3,9,11H2,1-2H3
InChIKeyRPCTXUOELFYJQJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.20
Rot. Bonds6

About 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile

1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile (PubChem CID 70707566) has the molecular formula C17H18N4S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile
PubChem CID70707566
Molecular FormulaC17H18N4S2
Molecular Weight342.49 g/mol
Exact Mass342.10
IUPAC Name1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN(C)Cc2csc(-c3cccs3)n2)cc1C#N
InChIInChI=1S/C17H18N4S2/c1-3-21-10-13(7-15(21)8-18)9-20(2)11-14-12-23-17(19-14)16-5-4-6-22-16/h4-7,10,12H,3,9,11H2,1-2H3
InChIKeyRPCTXUOELFYJQJ-UHFFFAOYSA-N
XLogP4.20
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile with MolForge

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Related Compounds

N-methyl-2-pyrazol-1-yl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 171913031
N-[(4-cyanophenyl)methyl]-N-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 39860098
N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-N-methyl-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanamine
CID 70748980
N-methyl-2-methylsulfanyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 70728476
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanenitrile
CID 116890038
4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 171686496
1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 17277663
N,5-dimethyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiophene-3-carboxamide
CID 70730335
N,1-dimethyl-6-oxo-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 70782274
N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 82515815
N,4-dimethyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 166181462
N-methyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 70774862

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile (CID 70707566) is 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile is CCn1cc(CN(C)Cc2csc(-c3cccs3)n2)cc1C#N.
What is the InChIKey of 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is RPCTXUOELFYJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2/c1-3-21-10-13(7-15(21)8-18)9-20(2)11-14-12-23-17(19-14)16-5-4-6-22-16/h4-7,10,12H,3,9,11H2,1-2H3.
What are the key properties of 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile?
1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 342.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 70707566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).