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

C16H19N3O2S — CID 17248322

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1csc2ncc(C(=O)NCCC3=CCCCC3)c(=O)n12
InChIInChI=1S/C16H19N3O2S/c1-11-10-22-16-18-9-13(15(21)19(11)16)14(20)17-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,17,20)
InChIKeyNLEFOGKYDIDRQQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.68
Rot. Bonds4

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

N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 17248322) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID17248322
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1csc2ncc(C(=O)NCCC3=CCCCC3)c(=O)n12
InChIInChI=1S/C16H19N3O2S/c1-11-10-22-16-18-9-13(15(21)19(11)16)14(20)17-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,17,20)
InChIKeyNLEFOGKYDIDRQQ-UHFFFAOYSA-N
XLogP2.68
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 17248322) is N-[2-(cyclohexen-1-yl)ethyl]-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]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is Cc1csc2ncc(C(=O)NCCC3=CCCCC3)c(=O)n12.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is NLEFOGKYDIDRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-10-22-16-18-9-13(15(21)19(11)16)14(20)17-8-7-12-5-3-2-4-6-12/h5,9-10H,2-4,6-8H2,1H3,(H,17,20).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 17248322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).