CID 134790259

C21H27N3O5S — CID 134790259

IUPAC—
SMILESCc1noc(C)c1CC(=O)N1Cc2ccccc2OC2(CCN([S+](C)(=O)[O-])CC2)C1
InChIInChI=1S/C21H27N3O5S/c1-15-18(16(2)29-22-15)12-20(25)23-13-17-6-4-5-7-19(17)28-21(14-23)8-10-24(11-9-21)30(3,26)27/h4-7H,8-14H2,1-3H3
InChIKeyYLOCJDXYBDLEIK-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.26
Rot. Bonds3

About CID 134790259

CID 134790259 (PubChem CID 134790259) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol.

Molecular Properties

Compound NameCID 134790259
PubChem CID134790259
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name—
SMILESCc1noc(C)c1CC(=O)N1Cc2ccccc2OC2(CCN([S+](C)(=O)[O-])CC2)C1
InChIInChI=1S/C21H27N3O5S/c1-15-18(16(2)29-22-15)12-20(25)23-13-17-6-4-5-7-19(17)28-21(14-23)8-10-24(11-9-21)30(3,26)27/h4-7H,8-14H2,1-3H3
InChIKeyYLOCJDXYBDLEIK-UHFFFAOYSA-N
XLogP2.26
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
N-[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 134789349
1-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-2-phenylethanone
CID 92610246
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 95020300
(2R)-1'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 99953645
2-chloro-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylethanone
CID 166407522
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-2-phenoxyethanone
CID 91919618
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 95853985
2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 66578516
1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 154741195
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615

Frequently Asked Questions

What is the IUPAC name of CID 134790259?
The IUPAC name of CID 134790259 (CID 134790259) is not available.
What is the SMILES notation for CID 134790259?
The canonical SMILES for CID 134790259 is Cc1noc(C)c1CC(=O)N1Cc2ccccc2OC2(CCN([S+](C)(=O)[O-])CC2)C1.
What is the InChIKey of CID 134790259?
The InChIKey is YLOCJDXYBDLEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15-18(16(2)29-22-15)12-20(25)23-13-17-6-4-5-7-19(17)28-21(14-23)8-10-24(11-9-21)30(3,26)27/h4-7H,8-14H2,1-3H3.
What are the key properties of CID 134790259?
CID 134790259 has a molecular weight of 433.53 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790259 is sourced from PubChem (CID 134790259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).