(3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide

C25H29N3O5S — CID 93043381

IUPAC(3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
SMILESC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)cc2NC1=O
InChIInChI=1S/C25H29N3O5S/c1-16-24(29)27-22-14-19(11-12-23(22)33-16)34(31,32)28-13-5-8-18(15-28)25(30)26-21-10-4-7-17-6-2-3-9-20(17)21/h2-3,6,9,11-12,14,16,18,21H,4-5,7-8,10,13,15H2,1H3,(H,26,30)(H,27,29)/t16-,18-,21+/m0/s1
InChIKeyRURKQFJGBJOIJZ-DJPFJPOOSA-N
MW483.59 g/mol
LogP3.00
Rot. Bonds4

About (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide

(3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide (PubChem CID 93043381) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
PubChem CID93043381
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name(3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
SMILESC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)cc2NC1=O
InChIInChI=1S/C25H29N3O5S/c1-16-24(29)27-22-14-19(11-12-23(22)33-16)34(31,32)28-13-5-8-18(15-28)25(30)26-21-10-4-7-17-6-2-3-9-20(17)21/h2-3,6,9,11-12,14,16,18,21H,4-5,7-8,10,13,15H2,1H3,(H,26,30)(H,27,29)/t16-,18-,21+/m0/s1
InChIKeyRURKQFJGBJOIJZ-DJPFJPOOSA-N
XLogP3.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 93043344
(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
CID 92863909
(3S)-1-(benzenesulfonyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 35763626
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 93302727
N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329347
(3S)-N-(3,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 99734759
(3S)-N-(2-chloro-4-methylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 93043372
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 40833937
1-(5-methylthiophen-2-yl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 46521602
(3S)-1-(benzenesulfonyl)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 125072549
1-(3,4-dimethoxyphenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 43873029
2-methyl-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 22622940

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide (CID 93043381) is (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide is C[C@@H]1Oc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)cc2NC1=O.
What is the InChIKey of (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide?
The InChIKey is RURKQFJGBJOIJZ-DJPFJPOOSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-16-24(29)27-22-14-19(11-12-23(22)33-16)34(31,32)28-13-5-8-18(15-28)25(30)26-21-10-4-7-17-6-2-3-9-20(17)21/h2-3,6,9,11-12,14,16,18,21H,4-5,7-8,10,13,15H2,1H3,(H,26,30)(H,27,29)/t16-,18-,21+/m0/s1.
What are the key properties of (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide?
(3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide is sourced from PubChem (CID 93043381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).