3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea

C29H43N5O2S2 — CID 88985977

IUPAC3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
SMILESO=C(CSC1CN=C(NC(=O)N(C2CCCCC2)C2CCCCC2)S1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H43N5O2S2/c35-26(33-18-16-32(17-19-33)21-23-10-4-1-5-11-23)22-37-27-20-30-28(38-27)31-29(36)34(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1,4-5,10-11,24-25,27H,2-3,6-9,12-22H2,(H,30,31,36)
InChIKeyUBQTYHXEOWATEL-UHFFFAOYSA-N
MW557.83 g/mol
LogP5.17
Rot. Bonds7

About 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea

3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea (PubChem CID 88985977) has the molecular formula C29H43N5O2S2 and a molecular weight of 557.83 g/mol. Its IUPAC name is 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea.

Molecular Properties

Compound Name3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
PubChem CID88985977
Molecular FormulaC29H43N5O2S2
Molecular Weight557.83 g/mol
Exact Mass557.29
IUPAC Name3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea
SMILESO=C(CSC1CN=C(NC(=O)N(C2CCCCC2)C2CCCCC2)S1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H43N5O2S2/c35-26(33-18-16-32(17-19-33)21-23-10-4-1-5-11-23)22-37-27-20-30-28(38-27)31-29(36)34(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1,4-5,10-11,24-25,27H,2-3,6-9,12-22H2,(H,30,31,36)
InChIKeyUBQTYHXEOWATEL-UHFFFAOYSA-N
XLogP5.17
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea with MolForge

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Related Compounds

2-[(4-benzyl-5-benzylimino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 4966431
2-[(4-Amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-[4-(diphenylmethyl)piperazin-1-yl]ethanone
CID 135509363
N-benzyl-2-[[2-(dicyclohexylcarbamoylamino)-4,5-dihydro-1,3-thiazol-5-yl]sulfanyl]acetamide
CID 88998086
4-Benzylpiperazine-1-carbothioamide;2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one
CID 157274607
N-[4-(4-benzylpiperazin-1-yl)-4-phenyl-5H-1,3-thiazol-2-yl]propanamide
CID 162513569
7-Benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78207069
7-Benzyl-3-methyl-8-(2-phenylethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78213926
2-[(1,7-Dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide
CID 78214447
7-Benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
7-Benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303569
1-N-benzyl-4-N-(4,5-dihydro-1,3-thiazol-2-yl)-1-N-methylpiperidine-1,4-dicarboxamide
CID 95168606
2-(4-benzhydrylpiperazin-1-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxoacetamide
CID 108504775

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
The IUPAC name of 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea (CID 88985977) is 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea.
What is the SMILES notation for 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
The canonical SMILES for 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea is O=C(CSC1CN=C(NC(=O)N(C2CCCCC2)C2CCCCC2)S1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
The InChIKey is UBQTYHXEOWATEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O2S2/c35-26(33-18-16-32(17-19-33)21-23-10-4-1-5-11-23)22-37-27-20-30-28(38-27)31-29(36)34(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1,4-5,10-11,24-25,27H,2-3,6-9,12-22H2,(H,30,31,36).
What are the key properties of 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea?
3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea has a molecular weight of 557.83 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1,3-thiazol-2-yl]-1,1-dicyclohexylurea is sourced from PubChem (CID 88985977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).