(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide

C21H22N4O2S — CID 131938494

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NCC(c1cccnc1)N1CCOCC1
InChIInChI=1S/C21H22N4O2S/c26-20(7-8-21-24-17-5-1-2-6-19(17)28-21)23-15-18(16-4-3-9-22-14-16)25-10-12-27-13-11-25/h1-9,14,18H,10-13,15H2,(H,23,26)/b8-7+
InChIKeyQEAYVHLZUCZAGV-BQYQJAHWSA-N
MW394.50 g/mol
LogP2.89
Rot. Bonds6

About (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide (PubChem CID 131938494) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide
PubChem CID131938494
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2s1)NCC(c1cccnc1)N1CCOCC1
InChIInChI=1S/C21H22N4O2S/c26-20(7-8-21-24-17-5-1-2-6-19(17)28-21)23-15-18(16-4-3-9-22-14-16)25-10-12-27-13-11-25/h1-9,14,18H,10-13,15H2,(H,23,26)/b8-7+
InChIKeyQEAYVHLZUCZAGV-BQYQJAHWSA-N
XLogP2.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.89
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

3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 76857028
(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-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049552
N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)benzamide
CID 16806482
methyl N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)carbamate
CID 5310569
N-benzyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)oxamide
CID 22517260
N'-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 92680787
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylpiperazin-1-yl)butyl]prop-2-enamide
CID 131913701
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 87028622
N-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]-1H-indazole-3-carboxamide
CID 99970306
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-phenylprop-2-enamide
CID 75281369
(Z)-3-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 97359697

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide (CID 131938494) is (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide is O=C(/C=C/c1nc2ccccc2s1)NCC(c1cccnc1)N1CCOCC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide?
The InChIKey is QEAYVHLZUCZAGV-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20(7-8-21-24-17-5-1-2-6-19(17)28-21)23-15-18(16-4-3-9-22-14-16)25-10-12-27-13-11-25/h1-9,14,18H,10-13,15H2,(H,23,26)/b8-7+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide has a molecular weight of 394.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)prop-2-enamide is sourced from PubChem (CID 131938494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).