CID 134799766

C22H25N5O3S — CID 134799766

IUPAC—
SMILESO=C(C1CCN([S+](=O)([O-])c2ccccc2)C1)N1CCC(c2nc3ncccc3[nH]2)CC1
InChIInChI=1S/C22H25N5O3S/c28-22(17-10-14-27(15-17)31(29,30)18-5-2-1-3-6-18)26-12-8-16(9-13-26)20-24-19-7-4-11-23-21(19)25-20/h1-7,11,16-17H,8-10,12-15H2,(H-,23,24,25,29,30)
InChIKeyFZSKYGRSOZJISB-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.59
Rot. Bonds4

About CID 134799766

CID 134799766 (PubChem CID 134799766) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol.

Molecular Properties

Compound NameCID 134799766
PubChem CID134799766
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name—
SMILESO=C(C1CCN([S+](=O)([O-])c2ccccc2)C1)N1CCC(c2nc3ncccc3[nH]2)CC1
InChIInChI=1S/C22H25N5O3S/c28-22(17-10-14-27(15-17)31(29,30)18-5-2-1-3-6-18)26-12-8-16(9-13-26)20-24-19-7-4-11-23-21(19)25-20/h1-7,11,16-17H,8-10,12-15H2,(H-,23,24,25,29,30)
InChIKeyFZSKYGRSOZJISB-UHFFFAOYSA-N
XLogP2.59
TPSA105.25 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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134798803
CID 134798803
[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]-[1-(2-methylbenzoyl)pyrrolidin-3-yl]methanone
CID 134796294
1-[3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 134799971
N-cyclopentyl-4-[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
CID 134796615
N-cyclopentyl-3-[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
CID 134798664
[1-(3-chlorobenzoyl)piperidin-4-yl]-[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 134793641
[4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methanone
CID 134800138
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55576245
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 22308646
2-(1-benzylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridine
CID 141272197
[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-[3-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 134795090
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone
CID 134053570

Frequently Asked Questions

What is the IUPAC name of CID 134799766?
The IUPAC name of CID 134799766 (CID 134799766) is not available.
What is the SMILES notation for CID 134799766?
The canonical SMILES for CID 134799766 is O=C(C1CCN([S+](=O)([O-])c2ccccc2)C1)N1CCC(c2nc3ncccc3[nH]2)CC1.
What is the InChIKey of CID 134799766?
The InChIKey is FZSKYGRSOZJISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c28-22(17-10-14-27(15-17)31(29,30)18-5-2-1-3-6-18)26-12-8-16(9-13-26)20-24-19-7-4-11-23-21(19)25-20/h1-7,11,16-17H,8-10,12-15H2,(H-,23,24,25,29,30).
What are the key properties of CID 134799766?
CID 134799766 has a molecular weight of 439.54 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799766 is sourced from PubChem (CID 134799766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).