N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C15H17N3O3S — CID 135853305

IUPACN-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c(O)nc2sccn2c1=O
InChIInChI=1S/C15H17N3O3S/c19-12(16-7-6-10-4-2-1-3-5-10)11-13(20)17-15-18(14(11)21)8-9-22-15/h4,8-9,20H,1-3,5-7H2,(H,16,19)
InChIKeyOKQJIMUFCRDPLN-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.08
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 135853305) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID135853305
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1c(O)nc2sccn2c1=O
InChIInChI=1S/C15H17N3O3S/c19-12(16-7-6-10-4-2-1-3-5-10)11-13(20)17-15-18(14(11)21)8-9-22-15/h4,8-9,20H,1-3,5-7H2,(H,16,19)
InChIKeyOKQJIMUFCRDPLN-UHFFFAOYSA-N
XLogP2.08
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 135853305) is N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(NCCC1=CCCCC1)c1c(O)nc2sccn2c1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is OKQJIMUFCRDPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-12(16-7-6-10-4-2-1-3-5-10)11-13(20)17-15-18(14(11)21)8-9-22-15/h4,8-9,20H,1-3,5-7H2,(H,16,19).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135853305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).