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

C12H15ClN4S — CID 51119790

IUPAC3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C12H15ClN4S/c13-11-10(7-14)12(18-15-11)17-5-3-16(4-6-17)8-9-1-2-9/h9H,1-6,8H2
InChIKeyMHNBAYQYCHQZTQ-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.20
Rot. Bonds3

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

3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 51119790) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID51119790
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C12H15ClN4S/c13-11-10(7-14)12(18-15-11)17-5-3-16(4-6-17)8-9-1-2-9/h9H,1-6,8H2
InChIKeyMHNBAYQYCHQZTQ-UHFFFAOYSA-N
XLogP2.20
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.20
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-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (CID 51119790) is 3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCN(CC2CC2)CC1.
What is the InChIKey of 3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is MHNBAYQYCHQZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c13-11-10(7-14)12(18-15-11)17-5-3-16(4-6-17)8-9-1-2-9/h9H,1-6,8H2.
What are the key properties of 3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 282.80 g/mol, XLogP of 2.20, 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-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 51119790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).