5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C18H17N3O3S — CID 72916975

IUPAC5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCC1CCOc2ccccc2C1)c1cnc2sccn2c1=O
InChIInChI=1S/C18H17N3O3S/c22-16(14-11-20-18-21(17(14)23)6-8-25-18)19-10-12-5-7-24-15-4-2-1-3-13(15)9-12/h1-4,6,8,11-12H,5,7,9-10H2,(H,19,22)
InChIKeyYNLJFSGVHHPRNY-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.13
Rot. Bonds3

About 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 72916975) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID72916975
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCC1CCOc2ccccc2C1)c1cnc2sccn2c1=O
InChIInChI=1S/C18H17N3O3S/c22-16(14-11-20-18-21(17(14)23)6-8-25-18)19-10-12-5-7-24-15-4-2-1-3-13(15)9-12/h1-4,6,8,11-12H,5,7,9-10H2,(H,19,22)
InChIKeyYNLJFSGVHHPRNY-UHFFFAOYSA-N
XLogP2.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-[(3-hydroxycyclobutyl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 66005182
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
3,5-dimethyl-4-oxo-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 97206491
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72909617
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 72845601
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782
1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
CID 97207350
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 118790782
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 72928083
5-oxo-N-(2-thiophen-2-ylethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 46556227
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 72916975) is 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(NCC1CCOc2ccccc2C1)c1cnc2sccn2c1=O.
What is the InChIKey of 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is YNLJFSGVHHPRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-16(14-11-20-18-21(17(14)23)6-8-25-18)19-10-12-5-7-24-15-4-2-1-3-13(15)9-12/h1-4,6,8,11-12H,5,7,9-10H2,(H,19,22).
What are the key properties of 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 72916975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).