(4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide

C15H23N3O2S — CID 97379425

IUPAC(4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1nccs1
InChIInChI=1S/C15H23N3O2S/c1-10(2)17-15(19)11-7-12-13(8-11)20-5-4-18(12)9-14-16-3-6-21-14/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,17,19)/t11-,12+,13+/m0/s1
InChIKeyMDKCKRKBQCQTJR-YNEHKIRRSA-N
MW309.44 g/mol
LogP1.65
Rot. Bonds4

About (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide

(4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (PubChem CID 97379425) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
PubChem CID97379425
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name(4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1nccs1
InChIInChI=1S/C15H23N3O2S/c1-10(2)17-15(19)11-7-12-13(8-11)20-5-4-18(12)9-14-16-3-6-21-14/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,17,19)/t11-,12+,13+/m0/s1
InChIKeyMDKCKRKBQCQTJR-YNEHKIRRSA-N
XLogP1.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (CID 97379425) is (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide is CC(C)NC(=O)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1nccs1.
What is the InChIKey of (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The InChIKey is MDKCKRKBQCQTJR-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10(2)17-15(19)11-7-12-13(8-11)20-5-4-18(12)9-14-16-3-6-21-14/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,17,19)/t11-,12+,13+/m0/s1.
What are the key properties of (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
(4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 97379425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).