N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide

C23H31N3O2S — CID 39983244

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O2S/c1-28-21-7-9-22(10-8-21)29-18-11-23(27)24-12-13-25-14-16-26(17-15-25)19-20-5-3-2-4-6-20/h2-10H,11-19H2,1H3,(H,24,27)
InChIKeyJEPHRKOZYLAZMQ-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.11
Rot. Bonds10

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 39983244) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID39983244
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O2S/c1-28-21-7-9-22(10-8-21)29-18-11-23(27)24-12-13-25-14-16-26(17-15-25)19-20-5-3-2-4-6-20/h2-10H,11-19H2,1H3,(H,24,27)
InChIKeyJEPHRKOZYLAZMQ-UHFFFAOYSA-N
XLogP3.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39541065
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 39985544
methyl 6-benzyl-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44994525
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 39963411
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2634604
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 11071091
3-(4-methoxyphenyl)sulfanyl-N-[3-(1-phenylethoxy)propyl]propanamide
CID 55536116
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
3-phenylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46766988

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide (CID 39983244) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is JEPHRKOZYLAZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-28-21-7-9-22(10-8-21)29-18-11-23(27)24-12-13-25-14-16-26(17-15-25)19-20-5-3-2-4-6-20/h2-10H,11-19H2,1H3,(H,24,27).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 413.59 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 39983244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).