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

C16H24N2O2S — CID 97379421

IUPAC(4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-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)OCCN2Cc1cccs1
InChIInChI=1S/C16H24N2O2S/c1-11(2)17-16(19)12-8-14-15(9-12)20-6-5-18(14)10-13-4-3-7-21-13/h3-4,7,11-12,14-15H,5-6,8-10H2,1-2H3,(H,17,19)/t12-,14+,15+/m0/s1
InChIKeyBVVVXHFFSLNHPW-NWANDNLSSA-N
MW308.45 g/mol
LogP2.25
Rot. Bonds4

About (4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-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-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (PubChem CID 97379421) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-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-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
PubChem CID97379421
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-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)OCCN2Cc1cccs1
InChIInChI=1S/C16H24N2O2S/c1-11(2)17-16(19)12-8-14-15(9-12)20-6-5-18(14)10-13-4-3-7-21-13/h3-4,7,11-12,14-15H,5-6,8-10H2,1-2H3,(H,17,19)/t12-,14+,15+/m0/s1
InChIKeyBVVVXHFFSLNHPW-NWANDNLSSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155847564
(4aR,6S,7aR)-N-propan-2-yl-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171695859
[(3aR,6S,7aR)-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380371
(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155829634
2-(1,3-dioxolan-2-yl)-1-(thiophen-2-ylmethyl)piperidine
CID 84593778
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
CID 43045241
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379442
N-[(2R)-1-thiophen-2-ylpropan-2-yl]cyclobutanecarboxamide
CID 51897806
(4aR,6S,7aR)-6-(pyridin-2-yloxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378210
[(4aS,7S,7aR)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 98821640

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-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-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide (CID 97379421) is (4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-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-(thiophen-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-(thiophen-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)OCCN2Cc1cccs1.
What is the InChIKey of (4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide?
The InChIKey is BVVVXHFFSLNHPW-NWANDNLSSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11(2)17-16(19)12-8-14-15(9-12)20-6-5-18(14)10-13-4-3-7-21-13/h3-4,7,11-12,14-15H,5-6,8-10H2,1-2H3,(H,17,19)/t12-,14+,15+/m0/s1.
What are the key properties of (4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-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-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 97379421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).