CID 137298739

C26H32N4O4S — CID 137298739

IUPAC—
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCCC3)C23CCN([S+](=O)([O-])c2ccccc2)CC3)c1
InChIInChI=1S/C26H32N4O4S/c1-34-22-12-8-11-21(19-22)30-25(31)28-24(27-20-9-4-2-5-10-20)26(30)15-17-29(18-16-26)35(32,33)23-13-6-3-7-14-23/h3,6-8,11-14,19-20H,2,4-5,9-10,15-18H2,1H3,(H-,27,28,31,32,33)
InChIKeyRUJBCKVPRPJIQQ-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.39
Rot. Bonds5

About CID 137298739

CID 137298739 (PubChem CID 137298739) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol.

Molecular Properties

Compound NameCID 137298739
PubChem CID137298739
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name—
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCCC3)C23CCN([S+](=O)([O-])c2ccccc2)CC3)c1
InChIInChI=1S/C26H32N4O4S/c1-34-22-12-8-11-21(19-22)30-25(31)28-24(27-20-9-4-2-5-10-20)26(30)15-17-29(18-16-26)35(32,33)23-13-6-3-7-14-23/h3,6-8,11-14,19-20H,2,4-5,9-10,15-18H2,1H3,(H-,27,28,31,32,33)
InChIKeyRUJBCKVPRPJIQQ-UHFFFAOYSA-N
XLogP4.39
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 137298845
CID 137298845
4-cyclohexylimino-8-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298758
CID 137298850
CID 137298850
4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298983
9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298907
4-cyclohexylimino-8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 135409198
CID 137299535
CID 137299535
4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298994
(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018879
(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
4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298793
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

Frequently Asked Questions

What is the IUPAC name of CID 137298739?
The IUPAC name of CID 137298739 (CID 137298739) is not available.
What is the SMILES notation for CID 137298739?
The canonical SMILES for CID 137298739 is COc1cccc(N2C(=O)N/C(=N\C3CCCCC3)C23CCN([S+](=O)([O-])c2ccccc2)CC3)c1.
What is the InChIKey of CID 137298739?
The InChIKey is RUJBCKVPRPJIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-34-22-12-8-11-21(19-22)30-25(31)28-24(27-20-9-4-2-5-10-20)26(30)15-17-29(18-16-26)35(32,33)23-13-6-3-7-14-23/h3,6-8,11-14,19-20H,2,4-5,9-10,15-18H2,1H3,(H-,27,28,31,32,33).
What are the key properties of CID 137298739?
CID 137298739 has a molecular weight of 496.63 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137298739 is sourced from PubChem (CID 137298739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).