[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C21H26N2O3S2 — CID 16607063

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCC(=O)N(C)C2CCCCC2)cs1
InChIInChI=1S/C21H26N2O3S2/c1-15-22-16(13-27-15)14-28-19-11-7-6-10-18(19)21(25)26-12-20(24)23(2)17-8-4-3-5-9-17/h6-7,10-11,13,17H,3-5,8-9,12,14H2,1-2H3
InChIKeySUGNFQCMCRUGAI-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.69
Rot. Bonds7

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 16607063) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID16607063
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCC(=O)N(C)C2CCCCC2)cs1
InChIInChI=1S/C21H26N2O3S2/c1-15-22-16(13-27-15)14-28-19-11-7-6-10-18(19)21(25)26-12-20(24)23(2)17-8-4-3-5-9-17/h6-7,10-11,13,17H,3-5,8-9,12,14H2,1-2H3
InChIKeySUGNFQCMCRUGAI-UHFFFAOYSA-N
XLogP4.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607034
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55562632
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 55505779
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 154794211
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612698
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16612688
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate
CID 71823696
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 23931327
N-[2-(aminomethyl)cyclopentyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 119600746
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607035
N-[2-(aminomethyl)cyclopentyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119600745
2-cyclopentyl-1-[4-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]piperazin-1-yl]ethanone
CID 55566985

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 16607063) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccccc2C(=O)OCC(=O)N(C)C2CCCCC2)cs1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is SUGNFQCMCRUGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-15-22-16(13-27-15)14-28-19-11-7-6-10-18(19)21(25)26-12-20(24)23(2)17-8-4-3-5-9-17/h6-7,10-11,13,17H,3-5,8-9,12,14H2,1-2H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 418.58 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 16607063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).