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

C13H17ClN4OS — CID 133336060

IUPAC3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C13H17ClN4OS/c14-12-11(7-15)13(20-16-12)18-4-2-17(3-5-18)8-10-1-6-19-9-10/h10H,1-6,8-9H2
InChIKeyGKKMZUUQUTYCJD-UHFFFAOYSA-N
MW312.83 g/mol
LogP1.83
Rot. Bonds3

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

3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 133336060) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID133336060
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C13H17ClN4OS/c14-12-11(7-15)13(20-16-12)18-4-2-17(3-5-18)8-10-1-6-19-9-10/h10H,1-6,8-9H2
InChIKeyGKKMZUUQUTYCJD-UHFFFAOYSA-N
XLogP1.83
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (CID 133336060) is 3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCN(CC2CCOC2)CC1.
What is the InChIKey of 3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is GKKMZUUQUTYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c14-12-11(7-15)13(20-16-12)18-4-2-17(3-5-18)8-10-1-6-19-9-10/h10H,1-6,8-9H2.
What are the key properties of 3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 312.83 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133336060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).