1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile

C14H18N4S — CID 104588661

IUPAC1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCC(C)c2nccs2)cc(C#N)n1C
InChIInChI=1S/C14H18N4S/c1-10(14-17-4-5-19-14)8-16-9-12-6-13(7-15)18(3)11(12)2/h4-6,10,16H,8-9H2,1-3H3
InChIKeyCYTKFFOKLWPDPD-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.56
Rot. Bonds5

About 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile (PubChem CID 104588661) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile
PubChem CID104588661
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCC(C)c2nccs2)cc(C#N)n1C
InChIInChI=1S/C14H18N4S/c1-10(14-17-4-5-19-14)8-16-9-12-6-13(7-15)18(3)11(12)2/h4-6,10,16H,8-9H2,1-3H3
InChIKeyCYTKFFOKLWPDPD-UHFFFAOYSA-N
XLogP2.56
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile (CID 104588661) is 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile is Cc1c(CNCC(C)c2nccs2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile?
The InChIKey is CYTKFFOKLWPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-10(14-17-4-5-19-14)8-16-9-12-6-13(7-15)18(3)11(12)2/h4-6,10,16H,8-9H2,1-3H3.
What are the key properties of 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile has a molecular weight of 274.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[2-(1,3-thiazol-2-yl)propylamino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 104588661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).