N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide

C16H25N3OS — CID 119063808

IUPACN-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
SMILESCSCCN1CCN(C(=O)NCc2cccc(C)c2)CC1
InChIInChI=1S/C16H25N3OS/c1-14-4-3-5-15(12-14)13-17-16(20)19-8-6-18(7-9-19)10-11-21-2/h3-5,12H,6-11,13H2,1-2H3,(H,17,20)
InChIKeyJTXZDFKUVJSACE-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.19
Rot. Bonds5

About N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide

N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide (PubChem CID 119063808) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
PubChem CID119063808
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
SMILESCSCCN1CCN(C(=O)NCc2cccc(C)c2)CC1
InChIInChI=1S/C16H25N3OS/c1-14-4-3-5-15(12-14)13-17-16(20)19-8-6-18(7-9-19)10-11-21-2/h3-5,12H,6-11,13H2,1-2H3,(H,17,20)
InChIKeyJTXZDFKUVJSACE-UHFFFAOYSA-N
XLogP2.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-chlorophenyl)ethyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106931
4-[2-(2-hydroxyethoxy)ethyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 119058857
N-[(4-chlorophenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119058526
4-[2-(1H-indol-3-yl)ethyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106929
4-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106920
4-(2-methoxyacetyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 87003706
N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119064353
N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 119060918
N-[[4-(methylcarbamoyl)phenyl]methyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 134006341
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
4-(5-chloro-2-methylphenyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106958
(2R)-N-[(3-methylphenyl)methyl]-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
CID 126449054

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide (CID 119063808) is N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide is CSCCN1CCN(C(=O)NCc2cccc(C)c2)CC1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide?
The InChIKey is JTXZDFKUVJSACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-14-4-3-5-15(12-14)13-17-16(20)19-8-6-18(7-9-19)10-11-21-2/h3-5,12H,6-11,13H2,1-2H3,(H,17,20).
What are the key properties of N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide?
N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 119063808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).