(2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H30N4O5S — CID 25385422

IUPAC(2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2O1
InChIInChI=1S/C25H30N4O5S/c26-25(31)23-16-28(21-7-3-4-8-22(21)34-23)17-24(30)27-11-13-29(14-12-27)35(32,33)20-10-9-18-5-1-2-6-19(18)15-20/h3-4,7-10,15,23H,1-2,5-6,11-14,16-17H2,(H2,26,31)/t23-/m0/s1
InChIKeyQAUOIWXGEKOLSZ-QHCPKHFHSA-N
MW498.61 g/mol
LogP1.15
Rot. Bonds5

About (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 25385422) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID25385422
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name(2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2O1
InChIInChI=1S/C25H30N4O5S/c26-25(31)23-16-28(21-7-3-4-8-22(21)34-23)17-24(30)27-11-13-29(14-12-27)35(32,33)20-10-9-18-5-1-2-6-19(18)15-20/h3-4,7-10,15,23H,1-2,5-6,11-14,16-17H2,(H2,26,31)/t23-/m0/s1
InChIKeyQAUOIWXGEKOLSZ-QHCPKHFHSA-N
XLogP1.15
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540280
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
2-[(2R)-2-methylpiperidin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 8623032
(2R)-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40986506
4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 55682484
4-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24568233
2-anilino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 119687790
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 8622747
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 25385422) is (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QAUOIWXGEKOLSZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N4O5S/c26-25(31)23-16-28(21-7-3-4-8-22(21)34-23)17-24(30)27-11-13-29(14-12-27)35(32,33)20-10-9-18-5-1-2-6-19(18)15-20/h3-4,7-10,15,23H,1-2,5-6,11-14,16-17H2,(H2,26,31)/t23-/m0/s1.
What are the key properties of (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 25385422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).