(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide

C22H28N2O6S — CID 124827507

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC1)O2
InChIInChI=1S/C22H28N2O6S/c1-14-3-4-19-17(11-14)18(25)12-22(30-19)7-5-20(26)24(9-8-22)15(2)21(27)23-16-6-10-31(28,29)13-16/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,23,27)/t15-,16-,22+/m0/s1
InChIKeyOYBMJQRZKQOYGH-PONJGIIJSA-N
MW448.54 g/mol
LogP1.40
Rot. Bonds3

About (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide (PubChem CID 124827507) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
PubChem CID124827507
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC1)O2
InChIInChI=1S/C22H28N2O6S/c1-14-3-4-19-17(11-14)18(25)12-22(30-19)7-5-20(26)24(9-8-22)15(2)21(27)23-16-6-10-31(28,29)13-16/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,23,27)/t15-,16-,22+/m0/s1
InChIKeyOYBMJQRZKQOYGH-PONJGIIJSA-N
XLogP1.40
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide with MolForge

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Related Compounds

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794999
N-(1,1-dioxothiolan-3-yl)-2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanamide
CID 110213165
(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794972
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 110213157
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 110213149
1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110213147
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide
CID 110213097
2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide
CID 110213146
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide
CID 110213089
N-cyclopentyl-2-(1',7-dimethyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propanamide
CID 110213291
N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide
CID 110213088
(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92551471

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide (CID 124827507) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide is Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC1)O2.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
The InChIKey is OYBMJQRZKQOYGH-PONJGIIJSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-14-3-4-19-17(11-14)18(25)12-22(30-19)7-5-20(26)24(9-8-22)15(2)21(27)23-16-6-10-31(28,29)13-16/h3-4,11,15-16H,5-10,12-13H2,1-2H3,(H,23,27)/t15-,16-,22+/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide has a molecular weight of 448.54 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide is sourced from PubChem (CID 124827507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).