3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile

C16H17ClN4S — CID 56809113

IUPAC3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCc1ccccc1CN1CCCC1
InChIInChI=1S/C16H17ClN4S/c17-15-14(9-18)16(22-20-15)19-10-12-5-1-2-6-13(12)11-21-7-3-4-8-21/h1-2,5-6,19H,3-4,7-8,10-11H2
InChIKeyJKINLBSAEVYEEZ-UHFFFAOYSA-N
MW332.86 g/mol
LogP3.88
Rot. Bonds5

About 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 56809113) has the molecular formula C16H17ClN4S and a molecular weight of 332.86 g/mol. Its IUPAC name is 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID56809113
Molecular FormulaC16H17ClN4S
Molecular Weight332.86 g/mol
Exact Mass332.09
IUPAC Name3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCc1ccccc1CN1CCCC1
InChIInChI=1S/C16H17ClN4S/c17-15-14(9-18)16(22-20-15)19-10-12-5-1-2-6-13(12)11-21-7-3-4-8-21/h1-2,5-6,19H,3-4,7-8,10-11H2
InChIKeyJKINLBSAEVYEEZ-UHFFFAOYSA-N
XLogP3.88
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile (CID 56809113) is 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCc1ccccc1CN1CCCC1.
What is the InChIKey of 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is JKINLBSAEVYEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S/c17-15-14(9-18)16(22-20-15)19-10-12-5-1-2-6-13(12)11-21-7-3-4-8-21/h1-2,5-6,19H,3-4,7-8,10-11H2.
What are the key properties of 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 332.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 56809113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).