(4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid

C16H25N3O7S — CID 163341573

IUPAC(4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid
SMILESCNC(=O)[C@H]1CC[C@H]2OCCN(S(=O)(=O)c3c(C)noc3C)[C@@H]2C1.O=CO
InChIInChI=1S/C15H23N3O5S.CH2O2/c1-9-14(10(2)23-17-9)24(20,21)18-6-7-22-13-5-4-11(8-12(13)18)15(19)16-3;2-1-3/h11-13H,4-8H2,1-3H3,(H,16,19);1H,(H,2,3)/t11-,12+,13+;/m0./s1
InChIKeyTZCPXFHTVNMHJB-LUHWTZLKSA-N
MW403.46 g/mol
LogP0.30
Rot. Bonds3

About (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid

(4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid (PubChem CID 163341573) has the molecular formula C16H25N3O7S and a molecular weight of 403.46 g/mol. Its IUPAC name is (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid.

Molecular Properties

Compound Name(4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid
PubChem CID163341573
Molecular FormulaC16H25N3O7S
Molecular Weight403.46 g/mol
Exact Mass403.14
IUPAC Name(4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid
SMILESCNC(=O)[C@H]1CC[C@H]2OCCN(S(=O)(=O)c3c(C)noc3C)[C@@H]2C1.O=CO
InChIInChI=1S/C15H23N3O5S.CH2O2/c1-9-14(10(2)23-17-9)24(20,21)18-6-7-22-13-5-4-11(8-12(13)18)15(19)16-3;2-1-3/h11-13H,4-8H2,1-3H3,(H,16,19);1H,(H,2,3)/t11-,12+,13+;/m0./s1
InChIKeyTZCPXFHTVNMHJB-LUHWTZLKSA-N
XLogP0.30
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129491399
(4aS,8aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129491400
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-2-carbaldehyde
CID 63846213
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]acetic acid
CID 61010548
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 93038597
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]acetic acid
CID 61370109
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-methylpiperidine-3-carboxamide
CID 47319650
[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 41009516
cis-(1R,3S)-3-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678996
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
(3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864807

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid?
The IUPAC name of (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid (CID 163341573) is (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid.
What is the SMILES notation for (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid?
The canonical SMILES for (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid is CNC(=O)[C@H]1CC[C@H]2OCCN(S(=O)(=O)c3c(C)noc3C)[C@@H]2C1.O=CO.
What is the InChIKey of (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid?
The InChIKey is TZCPXFHTVNMHJB-LUHWTZLKSA-N. The full InChI is InChI=1S/C15H23N3O5S.CH2O2/c1-9-14(10(2)23-17-9)24(20,21)18-6-7-22-13-5-4-11(8-12(13)18)15(19)16-3;2-1-3/h11-13H,4-8H2,1-3H3,(H,16,19);1H,(H,2,3)/t11-,12+,13+;/m0./s1.
What are the key properties of (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid?
(4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid has a molecular weight of 403.46 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide;formic acid is sourced from PubChem (CID 163341573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).