N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide

C22H31N5O3S2 — CID 55911459

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide
SMILESCSc1nnc(CCCNC(=O)c2cccc(S(=O)(=O)NCC3CC3)c2)n1C1CCCC1
InChIInChI=1S/C22H31N5O3S2/c1-31-22-26-25-20(27(22)18-7-2-3-8-18)10-5-13-23-21(28)17-6-4-9-19(14-17)32(29,30)24-15-16-11-12-16/h4,6,9,14,16,18,24H,2-3,5,7-8,10-13,15H2,1H3,(H,23,28)
InChIKeyCCXNDFZCUAUEFL-UHFFFAOYSA-N
MW477.66 g/mol
LogP3.17
Rot. Bonds11

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide (PubChem CID 55911459) has the molecular formula C22H31N5O3S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide
PubChem CID55911459
Molecular FormulaC22H31N5O3S2
Molecular Weight477.66 g/mol
Exact Mass477.19
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide
SMILESCSc1nnc(CCCNC(=O)c2cccc(S(=O)(=O)NCC3CC3)c2)n1C1CCCC1
InChIInChI=1S/C22H31N5O3S2/c1-31-22-26-25-20(27(22)18-7-2-3-8-18)10-5-13-23-21(28)17-6-4-9-19(14-17)32(29,30)24-15-16-11-12-16/h4,6,9,14,16,18,24H,2-3,5,7-8,10-13,15H2,1H3,(H,23,28)
InChIKeyCCXNDFZCUAUEFL-UHFFFAOYSA-N
XLogP3.17
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55396175
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]pyridine-3-carboxamide
CID 51213813
3-(cyclopropylmethylsulfamoyl)-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119508576
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 51213824
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 55533125
N-(3-aminobutyl)-3-(cyclopropylmethylsulfamoyl)benzamide;hydrochloride
CID 119498741
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 55396095
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55396089
N-[2-(3-chlorophenyl)ethyl]-3-(cyclopropylmethylsulfamoyl)benzamide
CID 37002294
(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
CID 55942254

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide (CID 55911459) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide is CSc1nnc(CCCNC(=O)c2cccc(S(=O)(=O)NCC3CC3)c2)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide?
The InChIKey is CCXNDFZCUAUEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S2/c1-31-22-26-25-20(27(22)18-7-2-3-8-18)10-5-13-23-21(28)17-6-4-9-19(14-17)32(29,30)24-15-16-11-12-16/h4,6,9,14,16,18,24H,2-3,5,7-8,10-13,15H2,1H3,(H,23,28).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide has a molecular weight of 477.66 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide is sourced from PubChem (CID 55911459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).