3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile

C13H17ClN4OS — CID 56799945

IUPAC3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCCCN1CCCCC1=O
InChIInChI=1S/C13H17ClN4OS/c14-12-10(9-15)13(20-17-12)16-6-2-4-8-18-7-3-1-5-11(18)19/h16H,1-8H2
InChIKeyRDBCIQSYPDIOML-UHFFFAOYSA-N
MW312.83 g/mol
LogP2.87
Rot. Bonds6

About 3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 56799945) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile
PubChem CID56799945
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCCCN1CCCCC1=O
InChIInChI=1S/C13H17ClN4OS/c14-12-10(9-15)13(20-17-12)16-6-2-4-8-18-7-3-1-5-11(18)19/h16H,1-8H2
InChIKeyRDBCIQSYPDIOML-UHFFFAOYSA-N
XLogP2.87
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.87
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-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile (CID 56799945) is 3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCCCCN1CCCCC1=O.
What is the InChIKey of 3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is RDBCIQSYPDIOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c14-12-10(9-15)13(20-17-12)16-6-2-4-8-18-7-3-1-5-11(18)19/h16H,1-8H2.
What are the key properties of 3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 312.83 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(2-oxopiperidin-1-yl)butylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 56799945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).