N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

C18H29N5O2 — CID 50977928

IUPACN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CN1CC(C(=O)NCc2nncn2C2CCCCC2)CC1=O
InChIInChI=1S/C18H29N5O2/c1-13(2)10-22-11-14(8-17(22)24)18(25)19-9-16-21-20-12-23(16)15-6-4-3-5-7-15/h12-15H,3-11H2,1-2H3,(H,19,25)
InChIKeyXJFQLDNPRDZTTH-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.90
Rot. Bonds6

About N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 50977928) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID50977928
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CN1CC(C(=O)NCc2nncn2C2CCCCC2)CC1=O
InChIInChI=1S/C18H29N5O2/c1-13(2)10-22-11-14(8-17(22)24)18(25)19-9-16-21-20-12-23(16)15-6-4-3-5-7-15/h12-15H,3-11H2,1-2H3,(H,19,25)
InChIKeyXJFQLDNPRDZTTH-UHFFFAOYSA-N
XLogP1.90
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopentanecarboxamide
CID 45199342
2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 50970582
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 53517601
2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56891368
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-N-methylpiperidine-1,4-dicarboxamide
CID 71892913
1-(cyclopropylcarbonyl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide
CID 72839810
1-(cyclopropylcarbonyl)-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinecarboxamide
CID 72852342
1-cyclohexyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide
CID 72888150
1-isopropyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide
CID 72907236
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-isopropyl-4-piperidinecarboxamide
CID 72927971
N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-isopropyl-4-piperidinecarboxamide
CID 72936434
N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide
CID 56883231

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 50977928) is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is CC(C)CN1CC(C(=O)NCc2nncn2C2CCCCC2)CC1=O.
What is the InChIKey of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XJFQLDNPRDZTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13(2)10-22-11-14(8-17(22)24)18(25)19-9-16-21-20-12-23(16)15-6-4-3-5-7-15/h12-15H,3-11H2,1-2H3,(H,19,25).
What are the key properties of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 50977928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).