CID 134795887

C21H26N6O5S — CID 134795887

IUPAC—
SMILESCCCCn1c(=O)c(C(=O)N2CCN([S+](=O)([O-])c3c(C)noc3C)CC2)nc2cccnc21
InChIInChI=1S/C21H26N6O5S/c1-4-5-9-27-19-16(7-6-8-22-19)23-17(21(27)29)20(28)25-10-12-26(13-11-25)33(30,31)18-14(2)24-32-15(18)3/h6-8H,4-5,9-13H2,1-3H3
InChIKeyQCJIRWWLWCMWDV-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.56
Rot. Bonds6

About CID 134795887

CID 134795887 (PubChem CID 134795887) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol.

Molecular Properties

Compound NameCID 134795887
PubChem CID134795887
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Name—
SMILESCCCCn1c(=O)c(C(=O)N2CCN([S+](=O)([O-])c3c(C)noc3C)CC2)nc2cccnc21
InChIInChI=1S/C21H26N6O5S/c1-4-5-9-27-19-16(7-6-8-22-19)23-17(21(27)29)20(28)25-10-12-26(13-11-25)33(30,31)18-14(2)24-32-15(18)3/h6-8H,4-5,9-13H2,1-3H3
InChIKeyQCJIRWWLWCMWDV-UHFFFAOYSA-N
XLogP1.56
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butyl-3-oxopyrido[2,3-b]pyrazine-2-carbonyl)piperidine-4-carbonitrile
CID 134797682
methyl 4-[4-(2-methoxyethyl)-3-oxopyrido[2,3-b]pyrazine-2-carbonyl]piperazine-1-carboxylate
CID 134796878
2-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-(3-methoxypropyl)pyrido[2,3-b]pyrazin-3-one
CID 134800423
CID 134798005
CID 134798005
4-butyl-N-cyclopentyl-3-oxopyrido[2,3-b]pyrazine-2-carboxamide
CID 134800302
2-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one
CID 134797182
4-(3-methoxypropyl)-2-(4-phenylpiperidine-1-carbonyl)pyrido[2,3-b]pyrazin-3-one
CID 134799498
2-(4-benzylpiperazine-1-carbonyl)-4-(2-phenylethyl)pyrido[2,3-b]pyrazin-3-one
CID 134802710
methyl 4-[4-(2-methylpropyl)-3-oxopyrido[2,3-b]pyrazine-2-carbonyl]piperazine-1-carboxylate
CID 134797766
N-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3-oxopyrido[2,3-b]pyrazine-2-carbonyl]piperazine-1-carboxamide
CID 134799128
4-(2-methoxyethyl)-2-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]pyrido[2,3-b]pyrazin-3-one
CID 134795834
2-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-(2-phenylethyl)pyrido[2,3-b]pyrazin-3-one
CID 134798452

Frequently Asked Questions

What is the IUPAC name of CID 134795887?
The IUPAC name of CID 134795887 (CID 134795887) is not available.
What is the SMILES notation for CID 134795887?
The canonical SMILES for CID 134795887 is CCCCn1c(=O)c(C(=O)N2CCN([S+](=O)([O-])c3c(C)noc3C)CC2)nc2cccnc21.
What is the InChIKey of CID 134795887?
The InChIKey is QCJIRWWLWCMWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-4-5-9-27-19-16(7-6-8-22-19)23-17(21(27)29)20(28)25-10-12-26(13-11-25)33(30,31)18-14(2)24-32-15(18)3/h6-8H,4-5,9-13H2,1-3H3.
What are the key properties of CID 134795887?
CID 134795887 has a molecular weight of 474.54 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134795887 is sourced from PubChem (CID 134795887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).