CID 134798801

C23H27N5O3S — CID 134798801

IUPAC—
SMILESCc1ccc([S+](=O)([O-])N2CCC(C(=O)N3CCC(c4nc5ccncc5[nH]4)C3)CC2)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-2-4-19(5-3-16)32(30,31)28-12-8-17(9-13-28)23(29)27-11-7-18(15-27)22-25-20-6-10-24-14-21(20)26-22/h2-6,10,14,17-18H,7-9,11-13,15H2,1H3,(H-,24,25,26,30,31)
InChIKeyLCISIQIWUNWFSY-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.90
Rot. Bonds4

About CID 134798801

CID 134798801 (PubChem CID 134798801) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol.

Molecular Properties

Compound NameCID 134798801
PubChem CID134798801
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])N2CCC(C(=O)N3CCC(c4nc5ccncc5[nH]4)C3)CC2)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-2-4-19(5-3-16)32(30,31)28-12-8-17(9-13-28)23(29)27-11-7-18(15-27)22-25-20-6-10-24-14-21(20)26-22/h2-6,10,14,17-18H,7-9,11-13,15H2,1H3,(H-,24,25,26,30,31)
InChIKeyLCISIQIWUNWFSY-UHFFFAOYSA-N
XLogP2.90
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.90
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

N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide
CID 52940837
N-[1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-oxothiane-4-carboxamide
CID 52941095
4-amino-N-[1-(4-methylsulfonylphenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 71583050
4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 10885807
4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 10962130
N-[2-(4-sulfamoylphenyl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-4-piperidinecarboxamide
CID 16021547
1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 16678652
1-Benzyl-3-(4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carbonyl)pyrrolidin-2-one
CID 22282945
2,6-difluoro-N-(2-(piperidin-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl)-3-(propylsulfonamido)benzamide
CID 44230986
2,6-difluoro-N-(2-piperidin-3-yl-1H-imidazo[4,5-b]pyridin-6-yl)-3-(propylsulfonylamino)benzamide
CID 44230987
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793
N-(5-(3-(5-Methyl-1,2,4-oxadiazol-3-yl)imidazo(1,2-a)pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936850

Frequently Asked Questions

What is the IUPAC name of CID 134798801?
The IUPAC name of CID 134798801 (CID 134798801) is not available.
What is the SMILES notation for CID 134798801?
The canonical SMILES for CID 134798801 is Cc1ccc([S+](=O)([O-])N2CCC(C(=O)N3CCC(c4nc5ccncc5[nH]4)C3)CC2)cc1.
What is the InChIKey of CID 134798801?
The InChIKey is LCISIQIWUNWFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-2-4-19(5-3-16)32(30,31)28-12-8-17(9-13-28)23(29)27-11-7-18(15-27)22-25-20-6-10-24-14-21(20)26-22/h2-6,10,14,17-18H,7-9,11-13,15H2,1H3,(H-,24,25,26,30,31).
What are the key properties of CID 134798801?
CID 134798801 has a molecular weight of 453.57 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134798801 is sourced from PubChem (CID 134798801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).