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

C17H19ClFN5S — CID 133294029

IUPAC3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H19ClFN5S/c18-16-13(12-20)17(25-22-16)21-6-3-7-23-8-10-24(11-9-23)15-5-2-1-4-14(15)19/h1-2,4-5,21H,3,6-11H2
InChIKeyDQMQCCOTEXAEFE-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.43
Rot. Bonds6

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

3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 133294029) has the molecular formula C17H19ClFN5S and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile
PubChem CID133294029
Molecular FormulaC17H19ClFN5S
Molecular Weight379.89 g/mol
Exact Mass379.10
IUPAC Name3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H19ClFN5S/c18-16-13(12-20)17(25-22-16)21-6-3-7-23-8-10-24(11-9-23)15-5-2-1-4-14(15)19/h1-2,4-5,21H,3,6-11H2
InChIKeyDQMQCCOTEXAEFE-UHFFFAOYSA-N
XLogP3.43
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile (CID 133294029) is 3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is DQMQCCOTEXAEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5S/c18-16-13(12-20)17(25-22-16)21-6-3-7-23-8-10-24(11-9-23)15-5-2-1-4-14(15)19/h1-2,4-5,21H,3,6-11H2.
What are the key properties of 3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 379.89 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[4-(2-fluorophenyl)piperazin-1-yl]propylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133294029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).