CID 137299535

C17H23N5O3S — CID 137299535

IUPAC—
SMILESC[S+](=O)([O-])N1CCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cccnc1
InChIInChI=1S/C17H23N5O3S/c1-26(24,25)21-10-8-17(12-21)15(19-13-5-2-3-6-13)20-16(23)22(17)14-7-4-9-18-11-14/h4,7,9,11,13H,2-3,5-6,8,10,12H2,1H3,(H-,19,20,23,24,25)
InChIKeyQWYMKDMKEJIHLZ-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.57
Rot. Bonds3

About CID 137299535

CID 137299535 (PubChem CID 137299535) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol.

Molecular Properties

Compound NameCID 137299535
PubChem CID137299535
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cccnc1
InChIInChI=1S/C17H23N5O3S/c1-26(24,25)21-10-8-17(12-21)15(19-13-5-2-3-6-13)20-16(23)22(17)14-7-4-9-18-11-14/h4,7,9,11,13H,2-3,5-6,8,10,12H2,1H3,(H-,19,20,23,24,25)
InChIKeyQWYMKDMKEJIHLZ-UHFFFAOYSA-N
XLogP1.57
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.57
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 137298850
CID 137298850
4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298793
4-cyclopentylimino-8-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298934
4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298972
4-cyclohexylimino-8-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298758
9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298907
4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 136592841
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
4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298886
(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
2-cyclohexylimino-3,5,19-triazatetracyclo[17.2.2.214,17.01,5]pentacosa-14,16,24-trien-4-one
CID 135871008
(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 137299535?
The IUPAC name of CID 137299535 (CID 137299535) is not available.
What is the SMILES notation for CID 137299535?
The canonical SMILES for CID 137299535 is C[S+](=O)([O-])N1CCC2(C1)/C(=N/C1CCCC1)NC(=O)N2c1cccnc1.
What is the InChIKey of CID 137299535?
The InChIKey is QWYMKDMKEJIHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-26(24,25)21-10-8-17(12-21)15(19-13-5-2-3-6-13)20-16(23)22(17)14-7-4-9-18-11-14/h4,7,9,11,13H,2-3,5-6,8,10,12H2,1H3,(H-,19,20,23,24,25).
What are the key properties of CID 137299535?
CID 137299535 has a molecular weight of 377.47 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137299535 is sourced from PubChem (CID 137299535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).