(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C16H22N2O3S — CID 110127019

IUPAC(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1ccc(CC(=O)N2CC[C@@H]3OCC(=O)N(C)[C@H]3CC2)s1
InChIInChI=1S/C16H22N2O3S/c1-11-3-4-12(22-11)9-15(19)18-7-5-13-14(6-8-18)21-10-16(20)17(13)2/h3-4,13-14H,5-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyCKPCKVCDMXJDAY-KBPBESRZSA-N
MW322.43 g/mol
LogP1.45
Rot. Bonds2

About (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 110127019) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID110127019
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCc1ccc(CC(=O)N2CC[C@@H]3OCC(=O)N(C)[C@H]3CC2)s1
InChIInChI=1S/C16H22N2O3S/c1-11-3-4-12(22-11)9-15(19)18-7-5-13-14(6-8-18)21-10-16(20)17(13)2/h3-4,13-14H,5-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyCKPCKVCDMXJDAY-KBPBESRZSA-N
XLogP1.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127092
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 97006921
(4aS,9aS)-7-(3-imidazol-1-ylpropanoyl)-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127038
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone;hydrochloride
CID 119622352
(4aS,8aR)-6-[2-(3-fluorophenyl)acetyl]-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135701
6-[2-(5-methylthiophen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175152
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 95343237
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 95343236
(4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110147248
2-(5-methylthiophen-2-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120833417
1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 16670129
(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135818

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 110127019) is (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is Cc1ccc(CC(=O)N2CC[C@@H]3OCC(=O)N(C)[C@H]3CC2)s1.
What is the InChIKey of (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is CKPCKVCDMXJDAY-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11-3-4-12(22-11)9-15(19)18-7-5-13-14(6-8-18)21-10-16(20)17(13)2/h3-4,13-14H,5-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 322.43 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 110127019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).