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

C18H22N2O3S — CID 4007152

IUPAC[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H22N2O3S/c1-12(17(21)20(2)14-6-4-3-5-7-14)23-18(22)13-8-9-15-16(10-13)24-11-19-15/h8-12,14H,3-7H2,1-2H3
InChIKeyQSSFCXUSCVETCI-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.63
Rot. Bonds4

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

[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4007152) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID4007152
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H22N2O3S/c1-12(17(21)20(2)14-6-4-3-5-7-14)23-18(22)13-8-9-15-16(10-13)24-11-19-15/h8-12,14H,3-7H2,1-2H3
InChIKeyQSSFCXUSCVETCI-UHFFFAOYSA-N
XLogP3.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 4007152) is [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is CC(OC(=O)c1ccc2ncsc2c1)C(=O)N(C)C1CCCCC1.
What is the InChIKey of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is QSSFCXUSCVETCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12(17(21)20(2)14-6-4-3-5-7-14)23-18(22)13-8-9-15-16(10-13)24-11-19-15/h8-12,14H,3-7H2,1-2H3.
What are the key properties of [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4007152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).