N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide

C20H27N5O2S — CID 35732801

IUPACN-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
SMILESCC(C)n1cnnc1SCC(=O)N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H27N5O2S/c1-15(2)25-14-22-23-20(25)28-13-18(26)24-10-8-17(9-11-24)19(27)21-12-16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3,(H,21,27)
InChIKeyKKZFJZJSPMDDTQ-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.51
Rot. Bonds7

About N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide

N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide (PubChem CID 35732801) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
PubChem CID35732801
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
SMILESCC(C)n1cnnc1SCC(=O)N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H27N5O2S/c1-15(2)25-14-22-23-20(25)28-13-18(26)24-10-8-17(9-11-24)19(27)21-12-16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3,(H,21,27)
InChIKeyKKZFJZJSPMDDTQ-UHFFFAOYSA-N
XLogP2.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55308953
N-benzyl-1-(2-methoxypropanoyl)piperidine-4-carboxamide
CID 87024119
N-benzyl-1-(2-phenylpropanoyl)piperidine-4-carboxamide
CID 11035504
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124147
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 80707400
1-(3-aminopropanoyl)-N-benzylpiperidine-4-carboxamide;hydrochloride
CID 119273066
N-benzyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-4-carboxamide
CID 135104743
N-benzyl-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidine-4-carboxamide
CID 78858542
1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43418160
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carbohydrazide
CID 63581531
N-benzyl-1-[2-(2-methoxyethylamino)acetyl]piperidine-4-carboxamide
CID 119692938
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 31405608

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide (CID 35732801) is N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide is CC(C)n1cnnc1SCC(=O)N1CCC(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
The InChIKey is KKZFJZJSPMDDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-15(2)25-14-22-23-20(25)28-13-18(26)24-10-8-17(9-11-24)19(27)21-12-16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3,(H,21,27).
What are the key properties of N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 35732801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).