[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate

C20H27NO3S2 — CID 8595333

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C20H27NO3S2/c1-14-5-2-3-6-17(14)21-18(22)13-24-19(23)15-7-9-16(10-8-15)20-25-11-4-12-26-20/h7-10,14,17,20H,2-6,11-13H2,1H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyXVWYHVFCUGVXIZ-YOEHRIQHSA-N
MW393.57 g/mol
LogP4.41
Rot. Bonds5

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate (PubChem CID 8595333) has the molecular formula C20H27NO3S2 and a molecular weight of 393.57 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
PubChem CID8595333
Molecular FormulaC20H27NO3S2
Molecular Weight393.57 g/mol
Exact Mass393.14
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C20H27NO3S2/c1-14-5-2-3-6-17(14)21-18(22)13-24-19(23)15-7-9-16(10-8-15)20-25-11-4-12-26-20/h7-10,14,17,20H,2-6,11-13H2,1H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyXVWYHVFCUGVXIZ-YOEHRIQHSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744282
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204169
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373637
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204172
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603433

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate (CID 8595333) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is XVWYHVFCUGVXIZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H27NO3S2/c1-14-5-2-3-6-17(14)21-18(22)13-24-19(23)15-7-9-16(10-8-15)20-25-11-4-12-26-20/h7-10,14,17,20H,2-6,11-13H2,1H3,(H,21,22)/t14-,17-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 393.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 8595333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).