CID 137298845

C22H26N4O4S2 — CID 137298845

IUPAC—
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCC3)C23CCN([S+](=O)([O-])c2cccs2)C3)c1
InChIInChI=1S/C22H26N4O4S2/c1-30-18-9-4-8-17(14-18)26-21(27)24-20(23-16-6-2-3-7-16)22(26)11-12-25(15-22)32(28,29)19-10-5-13-31-19/h4-5,8-10,13-14,16H,2-3,6-7,11-12,15H2,1H3,(H-,23,24,27,28,29)
InChIKeyXRHNAMLUPVBNQE-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.68
Rot. Bonds5

About CID 137298845

CID 137298845 (PubChem CID 137298845) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol.

Molecular Properties

Compound NameCID 137298845
PubChem CID137298845
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name—
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCC3)C23CCN([S+](=O)([O-])c2cccs2)C3)c1
InChIInChI=1S/C22H26N4O4S2/c1-30-18-9-4-8-17(14-18)26-21(27)24-20(23-16-6-2-3-7-16)22(26)11-12-25(15-22)32(28,29)19-10-5-13-31-19/h4-5,8-10,13-14,16H,2-3,6-7,11-12,15H2,1H3,(H-,23,24,27,28,29)
InChIKeyXRHNAMLUPVBNQE-UHFFFAOYSA-N
XLogP3.68
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 137298739
CID 137298739
4-cyclohexylimino-8-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298758
CID 137298850
CID 137298850
9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298907
4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298983
4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298994
4-cyclohexylimino-8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 135409198
CID 134787498
CID 134787498
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885
(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018879
2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium
CID 154553167
(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018933

Frequently Asked Questions

What is the IUPAC name of CID 137298845?
The IUPAC name of CID 137298845 (CID 137298845) is not available.
What is the SMILES notation for CID 137298845?
The canonical SMILES for CID 137298845 is COc1cccc(N2C(=O)N/C(=N\C3CCCC3)C23CCN([S+](=O)([O-])c2cccs2)C3)c1.
What is the InChIKey of CID 137298845?
The InChIKey is XRHNAMLUPVBNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-30-18-9-4-8-17(14-18)26-21(27)24-20(23-16-6-2-3-7-16)22(26)11-12-25(15-22)32(28,29)19-10-5-13-31-19/h4-5,8-10,13-14,16H,2-3,6-7,11-12,15H2,1H3,(H-,23,24,27,28,29).
What are the key properties of CID 137298845?
CID 137298845 has a molecular weight of 474.61 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137298845 is sourced from PubChem (CID 137298845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).