3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile

C14H21ClN4S — CID 47299194

IUPAC3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESCC(C)(C)CCN1CCN(c2snc(Cl)c2C#N)CC1
InChIInChI=1S/C14H21ClN4S/c1-14(2,3)4-5-18-6-8-19(9-7-18)13-11(10-16)12(15)17-20-13/h4-9H2,1-3H3
InChIKeyBPMUEODMRRLGJN-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.23
Rot. Bonds3

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

3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 47299194) has the molecular formula C14H21ClN4S and a molecular weight of 312.87 g/mol. Its IUPAC name is 3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID47299194
Molecular FormulaC14H21ClN4S
Molecular Weight312.87 g/mol
Exact Mass312.12
IUPAC Name3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESCC(C)(C)CCN1CCN(c2snc(Cl)c2C#N)CC1
InChIInChI=1S/C14H21ClN4S/c1-14(2,3)4-5-18-6-8-19(9-7-18)13-11(10-16)12(15)17-20-13/h4-9H2,1-3H3
InChIKeyBPMUEODMRRLGJN-UHFFFAOYSA-N
XLogP3.23
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (CID 47299194) is 3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is CC(C)(C)CCN1CCN(c2snc(Cl)c2C#N)CC1.
What is the InChIKey of 3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is BPMUEODMRRLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4S/c1-14(2,3)4-5-18-6-8-19(9-7-18)13-11(10-16)12(15)17-20-13/h4-9H2,1-3H3.
What are the key properties of 3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 312.87 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47299194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).