4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile

C19H17N5O2S — CID 46656447

IUPAC4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1
InChIInChI=1S/C19H17N5O2S/c20-12-14-1-3-15(4-2-14)18(26)23-7-5-22(6-8-23)13-16-11-17(25)24-9-10-27-19(24)21-16/h1-4,9-11H,5-8,13H2
InChIKeyJMYFCOKPNSJZGB-UHFFFAOYSA-N
MW379.45 g/mol
LogP1.59
Rot. Bonds3

About 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile

4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 46656447) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID46656447
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1
InChIInChI=1S/C19H17N5O2S/c20-12-14-1-3-15(4-2-14)18(26)23-7-5-22(6-8-23)13-16-11-17(25)24-9-10-27-19(24)21-16/h1-4,9-11H,5-8,13H2
InChIKeyJMYFCOKPNSJZGB-UHFFFAOYSA-N
XLogP1.59
TPSA81.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile
CID 60563250
7-[[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51257557
N-[4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]phenyl]benzamide
CID 46632626
7-[[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 42920599
7-[[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51313958
7-[[4-(3-hydroxynaphthalene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46666805
7-[[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55440289
7-[[4-(4-fluoro-2-iodobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55685953
7-[[4-(2,2-dichloro-1-methylcyclopropanecarbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656375
7-[[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42920574
7-[[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656410
7-[[4-(1,2-dihydroacenaphthylene-5-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42925929

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile (CID 46656447) is 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1.
What is the InChIKey of 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is JMYFCOKPNSJZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c20-12-14-1-3-15(4-2-14)18(26)23-7-5-22(6-8-23)13-16-11-17(25)24-9-10-27-19(24)21-16/h1-4,9-11H,5-8,13H2.
What are the key properties of 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 379.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 46656447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).