3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide

C23H25N3O3S — CID 76857028

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
SMILESCOc1ccc(C(CNC(=O)C=Cc2nc3ccccc3s2)N2CCOCC2)cc1
InChIInChI=1S/C23H25N3O3S/c1-28-18-8-6-17(7-9-18)20(26-12-14-29-15-13-26)16-24-22(27)10-11-23-25-19-4-2-3-5-21(19)30-23/h2-11,20H,12-16H2,1H3,(H,24,27)
InChIKeyHSXDBHYMTCJXHI-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.51
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide (PubChem CID 76857028) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
PubChem CID76857028
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
SMILESCOc1ccc(C(CNC(=O)C=Cc2nc3ccccc3s2)N2CCOCC2)cc1
InChIInChI=1S/C23H25N3O3S/c1-28-18-8-6-17(7-9-18)20(26-12-14-29-15-13-26)16-24-22(27)10-11-23-25-19-4-2-3-5-21(19)30-23/h2-11,20H,12-16H2,1H3,(H,24,27)
InChIKeyHSXDBHYMTCJXHI-UHFFFAOYSA-N
XLogP3.51
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 134045662
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide
CID 131938494
(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55331312
3-(1,3-benzothiazol-2-yl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]prop-2-enamide
CID 76869717
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 87028622
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-phenylprop-2-enamide
CID 75281369
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,2-diphenylacetamide
CID 2467575
(E)-3-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049552
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 44892270
2-benzhydryloxy-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 55358314
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 43006637
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide (CID 76857028) is 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide is COc1ccc(C(CNC(=O)C=Cc2nc3ccccc3s2)N2CCOCC2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide?
The InChIKey is HSXDBHYMTCJXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-28-18-8-6-17(7-9-18)20(26-12-14-29-15-13-26)16-24-22(27)10-11-23-25-19-4-2-3-5-21(19)30-23/h2-11,20H,12-16H2,1H3,(H,24,27).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide has a molecular weight of 423.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide is sourced from PubChem (CID 76857028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).