1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile

C13H16N4S — CID 103527307

IUPAC1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNC(C)(C)c2nccs2)cc1C#N
InChIInChI=1S/C13H16N4S/c1-13(2,12-15-4-5-18-12)16-8-10-6-11(7-14)17(3)9-10/h4-6,9,16H,8H2,1-3H3
InChIKeyDXUOWTFVBOJSAC-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.38
Rot. Bonds4

About 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile

1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile (PubChem CID 103527307) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile
PubChem CID103527307
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNC(C)(C)c2nccs2)cc1C#N
InChIInChI=1S/C13H16N4S/c1-13(2,12-15-4-5-18-12)16-8-10-6-11(7-14)17(3)9-10/h4-6,9,16H,8H2,1-3H3
InChIKeyDXUOWTFVBOJSAC-UHFFFAOYSA-N
XLogP2.38
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[(1,3-thiazol-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 103203387
5-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 103729235
4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]aniline
CID 114132033
5-fluoro-2-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]benzonitrile
CID 71925815
1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
CID 103527727
N-[(5-fluoro-3-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 113471750
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916
N-[(5-bromo-3-pyridinyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103714587
4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202815
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
N-[(2-ethylpyrazol-3-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103845069
1-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]pyrrole-2-carbonitrile
CID 103203468

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile (CID 103527307) is 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile is Cn1cc(CNC(C)(C)c2nccs2)cc1C#N.
What is the InChIKey of 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile?
The InChIKey is DXUOWTFVBOJSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-13(2,12-15-4-5-18-12)16-8-10-6-11(7-14)17(3)9-10/h4-6,9,16H,8H2,1-3H3.
What are the key properties of 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile has a molecular weight of 260.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-(1,3-thiazol-2-yl)propan-2-ylamino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103527307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).