[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C25H28N2O3S — CID 16560627

IUPAC[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESCc1ccccc1C(C)NC(=O)COC(=O)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C25H28N2O3S/c1-16-9-3-4-10-18(16)17(2)26-23(28)15-30-25(29)20-12-6-5-11-19(20)24-27-21-13-7-8-14-22(21)31-24/h3-4,7-10,13-14,17,19-20H,5-6,11-12,15H2,1-2H3,(H,26,28)
InChIKeyUUJMHKBDPKYTRZ-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.30
Rot. Bonds6

About [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 16560627) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID16560627
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESCc1ccccc1C(C)NC(=O)COC(=O)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C25H28N2O3S/c1-16-9-3-4-10-18(16)17(2)26-23(28)15-30-25(29)20-12-6-5-11-19(20)24-27-21-13-7-8-14-22(21)31-24/h3-4,7-10,13-14,17,19-20H,5-6,11-12,15H2,1-2H3,(H,26,28)
InChIKeyUUJMHKBDPKYTRZ-UHFFFAOYSA-N
XLogP5.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560626
cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 11925583
cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7872433
1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
CID 32836849
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16611743
(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 18230104
cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 94667553
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560605
2-(cyclopentylamino)-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 81380629
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16577186

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 16560627) is [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is Cc1ccccc1C(C)NC(=O)COC(=O)C1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is UUJMHKBDPKYTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-16-9-3-4-10-18(16)17(2)26-23(28)15-30-25(29)20-12-6-5-11-19(20)24-27-21-13-7-8-14-22(21)31-24/h3-4,7-10,13-14,17,19-20H,5-6,11-12,15H2,1-2H3,(H,26,28).
What are the key properties of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 16560627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).