[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate

C20H23ClN2O5S2 — CID 55486499

IUPAC[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C20H23ClN2O5S2/c1-13(28-19(25)14-8-9-16(21)17(12-14)30(2,26)27)18(24)23(20-22-10-11-29-20)15-6-4-3-5-7-15/h8-13,15H,3-7H2,1-2H3
InChIKeyQCUSBIXYIMDQKL-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.11
Rot. Bonds6

About [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate (PubChem CID 55486499) has the molecular formula C20H23ClN2O5S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
PubChem CID55486499
Molecular FormulaC20H23ClN2O5S2
Molecular Weight471.00 g/mol
Exact Mass470.07
IUPAC Name[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C20H23ClN2O5S2/c1-13(28-19(25)14-8-9-16(21)17(12-14)30(2,26)27)18(24)23(20-22-10-11-29-20)15-6-4-3-5-7-15/h8-13,15H,3-7H2,1-2H3
InChIKeyQCUSBIXYIMDQKL-UHFFFAOYSA-N
XLogP4.11
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 24600777
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55487043
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 55493517
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 24596831
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-methoxypyridine-3-carboxylate
CID 55556532
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 42932154
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 18267986
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55494120
[(2R)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 42295621
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7614757
N-cyclohexyl-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 111750446
methyl 1-[2-[(2S)-1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]oxy-2-oxoethyl]indole-3-carboxylate
CID 30177123

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate (CID 55486499) is [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate is CC(OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)N(c1nccs1)C1CCCCC1.
What is the InChIKey of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is QCUSBIXYIMDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S2/c1-13(28-19(25)14-8-9-16(21)17(12-14)30(2,26)27)18(24)23(20-22-10-11-29-20)15-6-4-3-5-7-15/h8-13,15H,3-7H2,1-2H3.
What are the key properties of [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 471.00 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 55486499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).