1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea

C25H34N4O3S — CID 58541434

IUPAC1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCc1ccc(CC(=O)Cc2nc(CNC(=O)NCCN(C)C)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C25H34N4O3S/c1-17-8-9-19(22(12-17)24(31)18-6-4-5-7-18)13-21(30)14-23-28-20(16-33-23)15-27-25(32)26-10-11-29(2)3/h8-9,12,16,18H,4-7,10-11,13-15H2,1-3H3,(H2,26,27,32)
InChIKeyRONCQDNXAKREDH-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.54
Rot. Bonds11

About 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea

1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 58541434) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID58541434
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCc1ccc(CC(=O)Cc2nc(CNC(=O)NCCN(C)C)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C25H34N4O3S/c1-17-8-9-19(22(12-17)24(31)18-6-4-5-7-18)13-21(30)14-23-28-20(16-33-23)15-27-25(32)26-10-11-29(2)3/h8-9,12,16,18H,4-7,10-11,13-15H2,1-3H3,(H2,26,27,32)
InChIKeyRONCQDNXAKREDH-UHFFFAOYSA-N
XLogP3.54
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)ethyl 3-[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]propanoate
CID 58541389
ethyl 2-[2-[3-[2-(cyclohexanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate
CID 58541276
4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methylsulfamoyl]benzoic acid
CID 58541301
ethyl 2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylate
CID 58541179
3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid
CID 58541413
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]propan-2-one
CID 58541150
ethyl 2-[2-[3-[4-bromo-2-(cyclopentanecarbonyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]acetate
CID 58541545
2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid
CID 163919914
CID 147791967
CID 147791967
chloromethane;2-[[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]-ethylamino]ethyl-methylazanium
CID 142846291
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate
CID 59732833
methyl 2-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]ethylamino]acetate
CID 59732809

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea (CID 58541434) is 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea is Cc1ccc(CC(=O)Cc2nc(CNC(=O)NCCN(C)C)cs2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is RONCQDNXAKREDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-17-8-9-19(22(12-17)24(31)18-6-4-5-7-18)13-21(30)14-23-28-20(16-33-23)15-27-25(32)26-10-11-29(2)3/h8-9,12,16,18H,4-7,10-11,13-15H2,1-3H3,(H2,26,27,32).
What are the key properties of 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea?
1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 470.64 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]-3-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 58541434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).