(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide

C22H25N3OS — CID 97359697

IUPAC(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
SMILESCCN(CC)[C@@H](CNC(=O)/C=C\c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H25N3OS/c1-3-25(4-2)19(17-10-6-5-7-11-17)16-23-21(26)14-15-22-24-18-12-8-9-13-20(18)27-22/h5-15,19H,3-4,16H2,1-2H3,(H,23,26)/b15-14-/t19-/m0/s1
InChIKeyWGJBOPYCNLSSOE-AVCMKVNGSA-N
MW379.53 g/mol
LogP4.51
Rot. Bonds8

About (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide

(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide (PubChem CID 97359697) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
PubChem CID97359697
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
SMILESCCN(CC)[C@@H](CNC(=O)/C=C\c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H25N3OS/c1-3-25(4-2)19(17-10-6-5-7-11-17)16-23-21(26)14-15-22-24-18-12-8-9-13-20(18)27-22/h5-15,19H,3-4,16H2,1-2H3,(H,23,26)/b15-14-/t19-/m0/s1
InChIKeyWGJBOPYCNLSSOE-AVCMKVNGSA-N
XLogP4.51
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide
CID 131913701
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43048471
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 76857028
(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799
(Z)-N-[(2S)-2-(diethylamino)-2-phenylethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 98439360
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
(E)-3-(1,3-benzothiazol-2-yl)-N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]prop-2-enamide
CID 95775249

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide (CID 97359697) is (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide is CCN(CC)[C@@H](CNC(=O)/C=C\c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide?
The InChIKey is WGJBOPYCNLSSOE-AVCMKVNGSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-3-25(4-2)19(17-10-6-5-7-11-17)16-23-21(26)14-15-22-24-18-12-8-9-13-20(18)27-22/h5-15,19H,3-4,16H2,1-2H3,(H,23,26)/b15-14-/t19-/m0/s1.
What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide?
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide has a molecular weight of 379.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide is sourced from PubChem (CID 97359697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).