2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate

C18H24N2O2S — CID 82549738

IUPAC2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate
SMILESCC(C)COC(=O)c1ccc2nc(NC3CCCCC3)sc2c1
InChIInChI=1S/C18H24N2O2S/c1-12(2)11-22-17(21)13-8-9-15-16(10-13)23-18(20-15)19-14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,20)
InChIKeyIVOIXTUEDLIOAM-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.85
Rot. Bonds5

About 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate

2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 82549738) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID82549738
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate
SMILESCC(C)COC(=O)c1ccc2nc(NC3CCCCC3)sc2c1
InChIInChI=1S/C18H24N2O2S/c1-12(2)11-22-17(21)13-8-9-15-16(10-13)23-18(20-15)19-14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,20)
InChIKeyIVOIXTUEDLIOAM-UHFFFAOYSA-N
XLogP4.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 138048072
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612184
N-cycloheptyl-6-methyl-1,3-benzothiazol-2-amine
CID 78908885
methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 126194394
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
ethyl 2-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 86612185
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
2-methylpropyl 4-[[5-amino-6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19149511
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate (CID 82549738) is 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate is CC(C)COC(=O)c1ccc2nc(NC3CCCCC3)sc2c1.
What is the InChIKey of 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is IVOIXTUEDLIOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-12(2)11-22-17(21)13-8-9-15-16(10-13)23-18(20-15)19-14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,20).
What are the key properties of 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate?
2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 332.47 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 82549738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).