1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea

C25H34N4O2S — CID 143760416

IUPAC1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea
SMILESCCc1cc(NC(=O)NCCCSC)c(Cc2ccccc2)cc1C(=O)N1CCNCC1
InChIInChI=1S/C25H34N4O2S/c1-3-20-18-23(28-25(31)27-10-7-15-32-2)21(16-19-8-5-4-6-9-19)17-22(20)24(30)29-13-11-26-12-14-29/h4-6,8-9,17-18,26H,3,7,10-16H2,1-2H3,(H2,27,28,31)
InChIKeyXJNTWJPMFUBLIL-UHFFFAOYSA-N
MW454.64 g/mol
LogP3.76
Rot. Bonds9

About 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea

1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea (PubChem CID 143760416) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea
PubChem CID143760416
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea
SMILESCCc1cc(NC(=O)NCCCSC)c(Cc2ccccc2)cc1C(=O)N1CCNCC1
InChIInChI=1S/C25H34N4O2S/c1-3-20-18-23(28-25(31)27-10-7-15-32-2)21(16-19-8-5-4-6-9-19)17-22(20)24(30)29-13-11-26-12-14-29/h4-6,8-9,17-18,26H,3,7,10-16H2,1-2H3,(H2,27,28,31)
InChIKeyXJNTWJPMFUBLIL-UHFFFAOYSA-N
XLogP3.76
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 143760483
5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63959210
1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 143760424
2-benzyl-N-(3-methylsulfanylpropyl)aniline
CID 28534154
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
1-[6-ethyl-3-(2-methylpropyl)-5-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]-2-pyridinyl]-3-(3-methylsulfanylpropyl)urea
CID 143760471
(1-benzyl-5-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 119402258
1-propyl-3-[2-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47201043
(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401713
[2-(hydroxymethyl)phenyl]-piperazin-1-ylmethanone
CID 82509255
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea (CID 143760416) is 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea is CCc1cc(NC(=O)NCCCSC)c(Cc2ccccc2)cc1C(=O)N1CCNCC1.
What is the InChIKey of 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea?
The InChIKey is XJNTWJPMFUBLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-3-20-18-23(28-25(31)27-10-7-15-32-2)21(16-19-8-5-4-6-9-19)17-22(20)24(30)29-13-11-26-12-14-29/h4-6,8-9,17-18,26H,3,7,10-16H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea?
1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea has a molecular weight of 454.64 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-5-ethyl-4-(piperazine-1-carbonyl)phenyl]-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 143760416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).