CID 137298850

C22H25N5O3S — CID 137298850

IUPAC—
SMILESO=C1N/C(=N\C2CCCC2)C2(CCN([S+](=O)([O-])c3ccccc3)C2)N1c1cccnc1
InChIInChI=1S/C22H25N5O3S/c28-21-25-20(24-17-7-4-5-8-17)22(27(21)18-9-6-13-23-15-18)12-14-26(16-22)31(29,30)19-10-2-1-3-11-19/h1-3,6,9-11,13,15,17H,4-5,7-8,12,14,16H2,(H-,24,25,28,29,30)
InChIKeyHMALNYLCYBGKNR-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.00
Rot. Bonds4

About CID 137298850

CID 137298850 (PubChem CID 137298850) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol.

Molecular Properties

Compound NameCID 137298850
PubChem CID137298850
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name—
SMILESO=C1N/C(=N\C2CCCC2)C2(CCN([S+](=O)([O-])c3ccccc3)C2)N1c1cccnc1
InChIInChI=1S/C22H25N5O3S/c28-21-25-20(24-17-7-4-5-8-17)22(27(21)18-9-6-13-23-15-18)12-14-26(16-22)31(29,30)19-10-2-1-3-11-19/h1-3,6,9-11,13,15,17H,4-5,7-8,12,14,16H2,(H-,24,25,28,29,30)
InChIKeyHMALNYLCYBGKNR-UHFFFAOYSA-N
XLogP3.00
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.00
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 137299535
CID 137299535
CID 137298739
CID 137298739
4-cyclopentylimino-8-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298934
4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298793
4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298972
4-cyclohexylimino-8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 135409198
9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298907
4-cyclohexylimino-8-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298758
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-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 136592841
(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018879

Frequently Asked Questions

What is the IUPAC name of CID 137298850?
The IUPAC name of CID 137298850 (CID 137298850) is not available.
What is the SMILES notation for CID 137298850?
The canonical SMILES for CID 137298850 is O=C1N/C(=N\C2CCCC2)C2(CCN([S+](=O)([O-])c3ccccc3)C2)N1c1cccnc1.
What is the InChIKey of CID 137298850?
The InChIKey is HMALNYLCYBGKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c28-21-25-20(24-17-7-4-5-8-17)22(27(21)18-9-6-13-23-15-18)12-14-26(16-22)31(29,30)19-10-2-1-3-11-19/h1-3,6,9-11,13,15,17H,4-5,7-8,12,14,16H2,(H-,24,25,28,29,30).
What are the key properties of CID 137298850?
CID 137298850 has a molecular weight of 439.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137298850 is sourced from PubChem (CID 137298850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).