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

C22H28N6O2S2 — CID 55544297

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2ccccc2SCc2noc(C)n2)n1C1CCCC1
InChIInChI=1S/C22H28N6O2S2/c1-15-24-19(27-30-15)14-32-18-11-6-5-10-17(18)21(29)23-13-7-12-20-25-26-22(31-2)28(20)16-8-3-4-9-16/h5-6,10-11,16H,3-4,7-9,12-14H2,1-2H3,(H,23,29)
InChIKeyNSSQHFJOMLHVLV-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.46
Rot. Bonds10

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

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (PubChem CID 55544297) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
PubChem CID55544297
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2ccccc2SCc2noc(C)n2)n1C1CCCC1
InChIInChI=1S/C22H28N6O2S2/c1-15-24-19(27-30-15)14-32-18-11-6-5-10-17(18)21(29)23-13-7-12-20-25-26-22(31-2)28(20)16-8-3-4-9-16/h5-6,10-11,16H,3-4,7-9,12-14H2,1-2H3,(H,23,29)
InChIKeyNSSQHFJOMLHVLV-UHFFFAOYSA-N
XLogP4.46
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-{2-[4-methyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 3164643
N-[1-(5-Cyclopentylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-ethyl]-2-fluoro-benzamide
CID 6495947
N-{1-[5-({2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
CID 6497676
N-[1-(5-{[2-(cyclopentylamino)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
CID 2958361
N-{1-[5-({2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 6495245
N-{1-[4-ethyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 6495254
N-[1-(5-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
CID 6495948
N-[(5-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6495955
N-{[4-ethyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2213806
N-{1-[4-ethyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
CID 6495181
N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
CID 6497677
2-fluoro-N-{2-[4-methyl-5-({1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 6500948

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (CID 55544297) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is CSc1nnc(CCCNC(=O)c2ccccc2SCc2noc(C)n2)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The InChIKey is NSSQHFJOMLHVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-15-24-19(27-30-15)14-32-18-11-6-5-10-17(18)21(29)23-13-7-12-20-25-26-22(31-2)28(20)16-8-3-4-9-16/h5-6,10-11,16H,3-4,7-9,12-14H2,1-2H3,(H,23,29).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide has a molecular weight of 472.64 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55544297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).