N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide

C19H27N5O2S2 — CID 55408315

IUPACN-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCSc1nnc(CCCNC(=O)CNC(=O)c2ccc(C)s2)n1C1CCCC1
InChIInChI=1S/C19H27N5O2S2/c1-13-9-10-15(28-13)18(26)21-12-17(25)20-11-5-8-16-22-23-19(27-2)24(16)14-6-3-4-7-14/h9-10,14H,3-8,11-12H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyIEPUHFUJLKAFKX-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.96
Rot. Bonds9

About N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide

N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide (PubChem CID 55408315) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
PubChem CID55408315
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC NameN-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCSc1nnc(CCCNC(=O)CNC(=O)c2ccc(C)s2)n1C1CCCC1
InChIInChI=1S/C19H27N5O2S2/c1-13-9-10-15(28-13)18(26)21-12-17(25)20-11-5-8-16-22-23-19(27-2)24(16)14-6-3-4-7-14/h9-10,14H,3-8,11-12H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyIEPUHFUJLKAFKX-UHFFFAOYSA-N
XLogP2.96
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide (CID 55408315) is N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide is CSc1nnc(CCCNC(=O)CNC(=O)c2ccc(C)s2)n1C1CCCC1.
What is the InChIKey of N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is IEPUHFUJLKAFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-13-9-10-15(28-13)18(26)21-12-17(25)20-11-5-8-16-22-23-19(27-2)24(16)14-6-3-4-7-14/h9-10,14H,3-8,11-12H2,1-2H3,(H,20,25)(H,21,26).
What are the key properties of N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 55408315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).