[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C17H20N2O3S — CID 4794612

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C17H20N2O3S/c1-11-2-5-13(6-3-11)19-16(20)9-22-17(21)12-4-7-14-15(8-12)23-10-18-14/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,19,20)
InChIKeyGNPQIQPIHSAJRB-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.15
Rot. Bonds4

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4794612) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID4794612
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C17H20N2O3S/c1-11-2-5-13(6-3-11)19-16(20)9-22-17(21)12-4-7-14-15(8-12)23-10-18-14/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,19,20)
InChIKeyGNPQIQPIHSAJRB-UHFFFAOYSA-N
XLogP3.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 4794612) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is CC1CCC(NC(=O)COC(=O)c2ccc3ncsc3c2)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is GNPQIQPIHSAJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-2-5-13(6-3-11)19-16(20)9-22-17(21)12-4-7-14-15(8-12)23-10-18-14/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,19,20).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4794612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).