3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile

C12H18N4S — CID 79375135

IUPAC3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCCN2CCCC2)c1C#N
InChIInChI=1S/C12H18N4S/c1-10-11(9-13)12(17-15-10)14-5-4-8-16-6-2-3-7-16/h14H,2-8H2,1H3
InChIKeyPEAZHKWSOKYGQK-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.22
Rot. Bonds5

About 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile

3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 79375135) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile
PubChem CID79375135
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCCN2CCCC2)c1C#N
InChIInChI=1S/C12H18N4S/c1-10-11(9-13)12(17-15-10)14-5-4-8-16-6-2-3-7-16/h14H,2-8H2,1H3
InChIKeyPEAZHKWSOKYGQK-UHFFFAOYSA-N
XLogP2.22
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile (CID 79375135) is 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile is Cc1nsc(NCCCN2CCCC2)c1C#N.
What is the InChIKey of 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is PEAZHKWSOKYGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-10-11(9-13)12(17-15-10)14-5-4-8-16-6-2-3-7-16/h14H,2-8H2,1H3.
What are the key properties of 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).