[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone

C16H19N3O2S — CID 134078311

IUPAC[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCOC2C(Cn3cccn3)CCC21
InChIInChI=1S/C16H19N3O2S/c20-16(13-4-9-22-11-13)19-7-8-21-15-12(2-3-14(15)19)10-18-6-1-5-17-18/h1,4-6,9,11-12,14-15H,2-3,7-8,10H2
InChIKeyLESIIAYFYWIISB-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.26
Rot. Bonds3

About [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone

[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone (PubChem CID 134078311) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
PubChem CID134078311
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCOC2C(Cn3cccn3)CCC21
InChIInChI=1S/C16H19N3O2S/c20-16(13-4-9-22-11-13)19-7-8-21-15-12(2-3-14(15)19)10-18-6-1-5-17-18/h1,4-6,9,11-12,14-15H,2-3,7-8,10H2
InChIKeyLESIIAYFYWIISB-UHFFFAOYSA-N
XLogP2.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

(3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 155879137
[(4aR,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 134689186
pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131659280
4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131660351
7-(pyrazol-1-ylmethyl)-4-(1H-pyrazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155875983
[(4aS,7S,7aR)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 124787866
[(4aR,7S,7aR)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 124787865
[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridazin-4-ylmethanone
CID 97403531
[(4aR,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 124801643
[(4aR,7aR)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 133136249
[(4aS,7S,7aR)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 124793406
[(4aS,7S,7aR)-7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 124520938

Frequently Asked Questions

What is the IUPAC name of [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone (CID 134078311) is [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCOC2C(Cn3cccn3)CCC21.
What is the InChIKey of [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone?
The InChIKey is LESIIAYFYWIISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-16(13-4-9-22-11-13)19-7-8-21-15-12(2-3-14(15)19)10-18-6-1-5-17-18/h1,4-6,9,11-12,14-15H,2-3,7-8,10H2.
What are the key properties of [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone?
[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone has a molecular weight of 317.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 134078311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).