N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C22H28N4O3S — CID 55396116

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)C2(C)Cc3ccccc3C(=O)O2)n1C1CCCC1
InChIInChI=1S/C22H28N4O3S/c1-22(14-15-8-3-6-11-17(15)19(27)29-22)20(28)23-13-7-12-18-24-25-21(30-2)26(18)16-9-4-5-10-16/h3,6,8,11,16H,4-5,7,9-10,12-14H2,1-2H3,(H,23,28)
InChIKeyGPDQBAZYSIMONS-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.34
Rot. Bonds7

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55396116) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55396116
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)C2(C)Cc3ccccc3C(=O)O2)n1C1CCCC1
InChIInChI=1S/C22H28N4O3S/c1-22(14-15-8-3-6-11-17(15)19(27)29-22)20(28)23-13-7-12-18-24-25-21(30-2)26(18)16-9-4-5-10-16/h3,6,8,11,16H,4-5,7,9-10,12-14H2,1-2H3,(H,23,28)
InChIKeyGPDQBAZYSIMONS-UHFFFAOYSA-N
XLogP3.34
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
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]benzamide
CID 51213819
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 51213824
1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51290563
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 51264550
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
CID 122000614
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea
CID 51250456
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 55508097
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]pyridine-3-carboxamide
CID 51213813
5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide
CID 9078913
(5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51966805
3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide
CID 55913115

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55396116) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CSc1nnc(CCCNC(=O)C2(C)Cc3ccccc3C(=O)O2)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is GPDQBAZYSIMONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-22(14-15-8-3-6-11-17(15)19(27)29-22)20(28)23-13-7-12-18-24-25-21(30-2)26(18)16-9-4-5-10-16/h3,6,8,11,16H,4-5,7,9-10,12-14H2,1-2H3,(H,23,28).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 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-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55396116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).