6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide

C25H28N2O2S — CID 55599479

IUPAC6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCC(C)OCc1ccccc1CNC(=O)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=1S/C25H28N2O2S/c1-17(2)29-16-19-10-4-3-9-18(19)15-26-24(28)20-11-5-6-12-21(20)25-27-22-13-7-8-14-23(22)30-25/h3-10,13-14,17,20-21H,11-12,15-16H2,1-2H3,(H,26,28)
InChIKeyPCBWYMXILLGMPW-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.59
Rot. Bonds7

About 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide

6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 55599479) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID55599479
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCC(C)OCc1ccccc1CNC(=O)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=1S/C25H28N2O2S/c1-17(2)29-16-19-10-4-3-9-18(19)15-26-24(28)20-11-5-6-12-21(20)25-27-22-13-7-8-14-23(22)30-25/h3-10,13-14,17,20-21H,11-12,15-16H2,1-2H3,(H,26,28)
InChIKeyPCBWYMXILLGMPW-UHFFFAOYSA-N
XLogP5.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934202
(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934200
N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119528072
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 95782205
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 51728576
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
CID 37287870
6-(1,3-benzothiazol-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840
N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
CID 51934183
6-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
(1R,6R)-6-(1,3-benzothiazol-2-yl)-N-[[3-(methanesulfonamido)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 93278386

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide (CID 55599479) is 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide is CC(C)OCc1ccccc1CNC(=O)C1CC=CCC1c1nc2ccccc2s1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is PCBWYMXILLGMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-17(2)29-16-19-10-4-3-9-18(19)15-26-24(28)20-11-5-6-12-21(20)25-27-22-13-7-8-14-23(22)30-25/h3-10,13-14,17,20-21H,11-12,15-16H2,1-2H3,(H,26,28).
What are the key properties of 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide?
6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 55599479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).