N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide

C17H27N3O2S — CID 121499519

IUPACN-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCCSCCNC(=O)N1CCN(c2ccccc2OC)CC1C
InChIInChI=1S/C17H27N3O2S/c1-4-23-12-9-18-17(21)20-11-10-19(13-14(20)2)15-7-5-6-8-16(15)22-3/h5-8,14H,4,9-13H2,1-3H3,(H,18,21)
InChIKeySQWUOADLICIRKQ-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.67
Rot. Bonds6

About N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide

N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 121499519) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
PubChem CID121499519
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC NameN-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCCSCCNC(=O)N1CCN(c2ccccc2OC)CC1C
InChIInChI=1S/C17H27N3O2S/c1-4-23-12-9-18-17(21)20-11-10-19(13-14(20)2)15-7-5-6-8-16(15)22-3/h5-8,14H,4,9-13H2,1-3H3,(H,18,21)
InChIKeySQWUOADLICIRKQ-UHFFFAOYSA-N
XLogP2.67
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 95870124
1-[3-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
CID 70732947
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080
1-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 99973399
1-[2-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95897540
1-[2-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95897539
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621
[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 70788247
(2S)-N-(2-ethylsulfanylethyl)-2-(3-methoxyphenyl)azetidine-1-carboxamide
CID 126443026
5-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 95897591
5-[(2R)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 95897590
1-tert-butyl-4-(2-methoxyphenyl)-2-methylpiperazine
CID 59648018

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide (CID 121499519) is N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide is CCSCCNC(=O)N1CCN(c2ccccc2OC)CC1C.
What is the InChIKey of N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is SQWUOADLICIRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-4-23-12-9-18-17(21)20-11-10-19(13-14(20)2)15-7-5-6-8-16(15)22-3/h5-8,14H,4,9-13H2,1-3H3,(H,18,21).
What are the key properties of N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 337.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-4-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 121499519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).