[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C18H22N2O3S — CID 24980828

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C18H22N2O3S/c1-11-5-3-4-6-14(11)20-17(21)12(2)23-18(22)13-7-8-15-16(9-13)24-10-19-15/h7-12,14H,3-6H2,1-2H3,(H,20,21)
InChIKeyJJCUFNBOHSOTNF-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.54
Rot. Bonds4

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 24980828) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID24980828
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)NC1CCCCC1C
InChIInChI=1S/C18H22N2O3S/c1-11-5-3-4-6-14(11)20-17(21)12(2)23-18(22)13-7-8-15-16(9-13)24-10-19-15/h7-12,14H,3-6H2,1-2H3,(H,20,21)
InChIKeyJJCUFNBOHSOTNF-UHFFFAOYSA-N
XLogP3.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276658
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876115
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820189
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012581

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 24980828) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is CC(OC(=O)c1ccc2ncsc2c1)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is JJCUFNBOHSOTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11-5-3-4-6-14(11)20-17(21)12(2)23-18(22)13-7-8-15-16(9-13)24-10-19-15/h7-12,14H,3-6H2,1-2H3,(H,20,21).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 24980828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).