N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide

C16H24ClN3OS — CID 119064353

IUPACN-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
SMILESCSCCN1CCN(C(=O)NCCc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H24ClN3OS/c1-22-12-11-19-7-9-20(10-8-19)16(21)18-6-5-14-3-2-4-15(17)13-14/h2-4,13H,5-12H2,1H3,(H,18,21)
InChIKeyVZWDAYHWWZAEAW-UHFFFAOYSA-N
MW341.91 g/mol
LogP2.57
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide

N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide (PubChem CID 119064353) has the molecular formula C16H24ClN3OS and a molecular weight of 341.91 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
PubChem CID119064353
Molecular FormulaC16H24ClN3OS
Molecular Weight341.91 g/mol
Exact Mass341.13
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
SMILESCSCCN1CCN(C(=O)NCCc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H24ClN3OS/c1-22-12-11-19-7-9-20(10-8-19)16(21)18-6-5-14-3-2-4-15(17)13-14/h2-4,13H,5-12H2,1H3,(H,18,21)
InChIKeyVZWDAYHWWZAEAW-UHFFFAOYSA-N
XLogP2.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.91
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105682
4-[2-(3-chlorophenyl)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110171
4-tert-butyl-N-[2-(3-chlorophenyl)ethyl]piperazine-1-carboxamide
CID 113110302
4-[2-(3-chlorophenyl)ethyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 110608445
N-[2-(3-chlorophenyl)ethyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113110979
N-[2-(3-chlorophenyl)ethyl]-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113111009
N-[(4-chlorophenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119058526
N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119063808
4-[2-(3-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108183
N-[(3-chlorophenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 110301174
N-[2-(3-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 113108807
4-[2-(3-methoxyphenyl)ethyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108858

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide (CID 119064353) is N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide is CSCCN1CCN(C(=O)NCCc2cccc(Cl)c2)CC1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide?
The InChIKey is VZWDAYHWWZAEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3OS/c1-22-12-11-19-7-9-20(10-8-19)16(21)18-6-5-14-3-2-4-15(17)13-14/h2-4,13H,5-12H2,1H3,(H,18,21).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide has a molecular weight of 341.91 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 119064353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).