(5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H27N5O2S — CID 51966805

IUPAC(5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCSc1nnc(CCCNC(=O)[C@@H]2CC(c3ccccc3)=NO2)n1C1CCCC1
InChIInChI=1S/C21H27N5O2S/c1-29-21-24-23-19(26(21)16-10-5-6-11-16)12-7-13-22-20(27)18-14-17(25-28-18)15-8-3-2-4-9-15/h2-4,8-9,16,18H,5-7,10-14H2,1H3,(H,22,27)/t18-/m0/s1
InChIKeyRSASHBODGVOAMC-SFHVURJKSA-N
MW413.55 g/mol
LogP3.36
Rot. Bonds8

About (5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 51966805) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is (5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID51966805
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name(5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCSc1nnc(CCCNC(=O)[C@@H]2CC(c3ccccc3)=NO2)n1C1CCCC1
InChIInChI=1S/C21H27N5O2S/c1-29-21-24-23-19(26(21)16-10-5-6-11-16)12-7-13-22-20(27)18-14-17(25-28-18)15-8-3-2-4-9-15/h2-4,8-9,16,18H,5-7,10-14H2,1H3,(H,22,27)/t18-/m0/s1
InChIKeyRSASHBODGVOAMC-SFHVURJKSA-N
XLogP3.36
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (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) is (5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide is CSc1nnc(CCCNC(=O)[C@@H]2CC(c3ccccc3)=NO2)n1C1CCCC1.
What is the InChIKey of (5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is RSASHBODGVOAMC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-29-21-24-23-19(26(21)16-10-5-6-11-16)12-7-13-22-20(27)18-14-17(25-28-18)15-8-3-2-4-9-15/h2-4,8-9,16,18H,5-7,10-14H2,1H3,(H,22,27)/t18-/m0/s1.
What are the key properties of (5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51966805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).