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

C21H36N6OS — CID 6489310

IUPACN-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCn1c(SCCN2CCCC2)nnc1C1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C21H36N6OS/c1-25-19(23-24-21(25)29-16-15-26-11-5-6-12-26)17-9-13-27(14-10-17)20(28)22-18-7-3-2-4-8-18/h17-18H,2-16H2,1H3,(H,22,28)
InChIKeyMFLJPUKIORMJQT-UHFFFAOYSA-N
MW420.63 g/mol
LogP3.22
Rot. Bonds6

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

N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide (PubChem CID 6489310) has the molecular formula C21H36N6OS and a molecular weight of 420.63 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
PubChem CID6489310
Molecular FormulaC21H36N6OS
Molecular Weight420.63 g/mol
Exact Mass420.27
IUPAC NameN-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCn1c(SCCN2CCCC2)nnc1C1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C21H36N6OS/c1-25-19(23-24-21(25)29-16-15-26-11-5-6-12-26)17-9-13-27(14-10-17)20(28)22-18-7-3-2-4-8-18/h17-18H,2-16H2,1H3,(H,22,28)
InChIKeyMFLJPUKIORMJQT-UHFFFAOYSA-N
XLogP3.22
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide (CID 6489310) is N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide is Cn1c(SCCN2CCCC2)nnc1C1CCN(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The InChIKey is MFLJPUKIORMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6OS/c1-25-19(23-24-21(25)29-16-15-26-11-5-6-12-26)17-9-13-27(14-10-17)20(28)22-18-7-3-2-4-8-18/h17-18H,2-16H2,1H3,(H,22,28).
What are the key properties of N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide has a molecular weight of 420.63 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-methyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 6489310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).