3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile

C16H17ClN6OS — CID 133359530

IUPAC3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H17ClN6OS/c17-15-12(11-18)16(25-21-15)20-6-4-14(24)23-9-7-22(8-10-23)13-3-1-2-5-19-13/h1-3,5,20H,4,6-10H2
InChIKeyCEPUIKHSTFUUNV-UHFFFAOYSA-N
MW376.87 g/mol
LogP2.21
Rot. Bonds5

About 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133359530) has the molecular formula C16H17ClN6OS and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID133359530
Molecular FormulaC16H17ClN6OS
Molecular Weight376.87 g/mol
Exact Mass376.09
IUPAC Name3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H17ClN6OS/c17-15-12(11-18)16(25-21-15)20-6-4-14(24)23-9-7-22(8-10-23)13-3-1-2-5-19-13/h1-3,5,20H,4,6-10H2
InChIKeyCEPUIKHSTFUUNV-UHFFFAOYSA-N
XLogP2.21
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile with MolForge

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Related Compounds

3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359579
5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
CID 133279346
3-(4-ethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030253
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
3-(pentylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030233
3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 120970715
3-[(6-chloroquinolin-4-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359580
N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propane-1-sulfonamide
CID 51100868
3-[1-(2-chlorophenyl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572653
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359516

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile (CID 133359530) is 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is CEPUIKHSTFUUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6OS/c17-15-12(11-18)16(25-21-15)20-6-4-14(24)23-9-7-22(8-10-23)13-3-1-2-5-19-13/h1-3,5,20H,4,6-10H2.
What are the key properties of 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 376.87 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133359530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).