(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H31N3O4S — CID 28570491

IUPAC(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)C1
InChIInChI=1S/C20H31N3O4S/c1-15-11-16(2)13-22(12-15)10-6-9-21-20(24)19-14-23(28(3,25)26)17-7-4-5-8-18(17)27-19/h4-5,7-8,15-16,19H,6,9-14H2,1-3H3,(H,21,24)/t15-,16-,19+/m1/s1
InChIKeyMDIYGNXAWWNBQK-MDZRGWNJSA-N
MW409.55 g/mol
LogP1.70
Rot. Bonds6

About (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 28570491) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID28570491
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)C1
InChIInChI=1S/C20H31N3O4S/c1-15-11-16(2)13-22(12-15)10-6-9-21-20(24)19-14-23(28(3,25)26)17-7-4-5-8-18(17)27-19/h4-5,7-8,15-16,19H,6,9-14H2,1-3H3,(H,21,24)/t15-,16-,19+/m1/s1
InChIKeyMDIYGNXAWWNBQK-MDZRGWNJSA-N
XLogP1.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-(azepan-1-yl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30382796
(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677215
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
(2R)-N-[3-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38010129
(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38103410
(2R)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065090
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
N-[3-(4-ethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46765148
(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100507831
(2S)-N-[(2S)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100568579
(2R)-6-methyl-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38103400
(2S)-6-chloro-4-methylsulfonyl-N-(3-piperidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672811

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 28570491) is (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C[C@@H]1C[C@@H](C)CN(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)C1.
What is the InChIKey of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MDIYGNXAWWNBQK-MDZRGWNJSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-15-11-16(2)13-22(12-15)10-6-9-21-20(24)19-14-23(28(3,25)26)17-7-4-5-8-18(17)27-19/h4-5,7-8,15-16,19H,6,9-14H2,1-3H3,(H,21,24)/t15-,16-,19+/m1/s1.
What are the key properties of (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 28570491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).