N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide

C22H23N3OS — CID 119528072

IUPACN-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
SMILESNC(CNC(=O)C1CC=CCC1c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H23N3OS/c23-18(15-8-2-1-3-9-15)14-24-21(26)16-10-4-5-11-17(16)22-25-19-12-6-7-13-20(19)27-22/h1-9,12-13,16-18H,10-11,14,23H2,(H,24,26)
InChIKeyOFMVTDRLXJYCAY-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.16
Rot. Bonds5

About N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide

N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 119528072) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
PubChem CID119528072
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC NameN-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
SMILESNC(CNC(=O)C1CC=CCC1c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H23N3OS/c23-18(15-8-2-1-3-9-15)14-24-21(26)16-10-4-5-11-17(16)22-25-19-12-6-7-13-20(19)27-22/h1-9,12-13,16-18H,10-11,14,23H2,(H,24,26)
InChIKeyOFMVTDRLXJYCAY-UHFFFAOYSA-N
XLogP4.16
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
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
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 51934155
6-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-[(2R)-2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 95782205
(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
6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 55599479
(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
6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
CID 55993204

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide (CID 119528072) is N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide is NC(CNC(=O)C1CC=CCC1c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide?
The InChIKey is OFMVTDRLXJYCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c23-18(15-8-2-1-3-9-15)14-24-21(26)16-10-4-5-11-17(16)22-25-19-12-6-7-13-20(19)27-22/h1-9,12-13,16-18H,10-11,14,23H2,(H,24,26).
What are the key properties of N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide?
N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 119528072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).