N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

C20H34N6OS — CID 6489462

IUPACN-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCn1c(SCCN2CCCC2)nnc1C1CCCN1C(=O)NC1CCCCC1
InChIInChI=1S/C20H34N6OS/c1-24-18(22-23-20(24)28-15-14-25-11-5-6-12-25)17-10-7-13-26(17)19(27)21-16-8-3-2-4-9-16/h16-17H,2-15H2,1H3,(H,21,27)
InChIKeyURMJFPBBJRRFSF-UHFFFAOYSA-N
MW406.60 g/mol
LogP3.18
Rot. Bonds6

About N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (PubChem CID 6489462) has the molecular formula C20H34N6OS and a molecular weight of 406.60 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
PubChem CID6489462
Molecular FormulaC20H34N6OS
Molecular Weight406.60 g/mol
Exact Mass406.25
IUPAC NameN-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCn1c(SCCN2CCCC2)nnc1C1CCCN1C(=O)NC1CCCCC1
InChIInChI=1S/C20H34N6OS/c1-24-18(22-23-20(24)28-15-14-25-11-5-6-12-25)17-10-7-13-26(17)19(27)21-16-8-3-2-4-9-16/h16-17H,2-15H2,1H3,(H,21,27)
InChIKeyURMJFPBBJRRFSF-UHFFFAOYSA-N
XLogP3.18
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (CID 6489462) is N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is Cn1c(SCCN2CCCC2)nnc1C1CCCN1C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is URMJFPBBJRRFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6OS/c1-24-18(22-23-20(24)28-15-14-25-11-5-6-12-25)17-10-7-13-26(17)19(27)21-16-8-3-2-4-9-16/h16-17H,2-15H2,1H3,(H,21,27).
What are the key properties of N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 406.60 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 6489462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).