N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide

C20H28N4O2S — CID 71800888

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCC(CSc3nccn3C)CC2)cc1
InChIInChI=1S/C20H28N4O2S/c1-23-14-11-22-20(23)27-15-17-8-12-24(13-9-17)19(25)21-10-7-16-3-5-18(26-2)6-4-16/h3-6,11,14,17H,7-10,12-13,15H2,1-2H3,(H,21,25)
InChIKeyUVOQFQZRJLIUFJ-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.19
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide (PubChem CID 71800888) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
PubChem CID71800888
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCC(CSc3nccn3C)CC2)cc1
InChIInChI=1S/C20H28N4O2S/c1-23-14-11-22-20(23)27-15-17-8-12-24(13-9-17)19(25)21-10-7-16-3-5-18(26-2)6-4-16/h3-6,11,14,17H,7-10,12-13,15H2,1-2H3,(H,21,25)
InChIKeyUVOQFQZRJLIUFJ-UHFFFAOYSA-N
XLogP3.19
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxamide
CID 71800731
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90495552
4-hydroxy-N-[3-(4-methoxyphenyl)propyl]piperidine-1-carboxamide
CID 118398472
4-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113103421
(2-methoxyphenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone
CID 71800834
4-benzamido-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 127163757
N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 17234223
(9aR)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 98742869
(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 95127897
3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90505512
N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140
N-(1,3-benzodioxol-5-yl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 71800885

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide (CID 71800888) is N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide is COc1ccc(CCNC(=O)N2CCC(CSc3nccn3C)CC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide?
The InChIKey is UVOQFQZRJLIUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-23-14-11-22-20(23)27-15-17-8-12-24(13-9-17)19(25)21-10-7-16-3-5-18(26-2)6-4-16/h3-6,11,14,17H,7-10,12-13,15H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide is sourced from PubChem (CID 71800888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).