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

C16H19N3O3S — CID 135853356

IUPACN-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1csc2nc(O)c(C(=O)NCCC3=CCCCC3)c(=O)n12
InChIInChI=1S/C16H19N3O3S/c1-10-9-23-16-18-14(21)12(15(22)19(10)16)13(20)17-8-7-11-5-3-2-4-6-11/h5,9,21H,2-4,6-8H2,1H3,(H,17,20)
InChIKeyMLFAKULROPPGOA-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.39
Rot. Bonds4

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

N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 135853356) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID135853356
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1csc2nc(O)c(C(=O)NCCC3=CCCCC3)c(=O)n12
InChIInChI=1S/C16H19N3O3S/c1-10-9-23-16-18-14(21)12(15(22)19(10)16)13(20)17-8-7-11-5-3-2-4-6-11/h5,9,21H,2-4,6-8H2,1H3,(H,17,20)
InChIKeyMLFAKULROPPGOA-UHFFFAOYSA-N
XLogP2.39
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.39
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-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 135853356) is N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-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-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is Cc1csc2nc(O)c(C(=O)NCCC3=CCCCC3)c(=O)n12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is MLFAKULROPPGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-9-23-16-18-14(21)12(15(22)19(10)16)13(20)17-8-7-11-5-3-2-4-6-11/h5,9,21H,2-4,6-8H2,1H3,(H,17,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-7-hydroxy-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 2.39, 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-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135853356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).