(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide

C24H26N2O3S — CID 55781211

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1cc(C(C)NC(=O)/C=C/c2nc3ccccc3s2)ccc1OC1CCCC1
InChIInChI=1S/C24H26N2O3S/c1-16(17-11-12-20(21(15-17)28-2)29-18-7-3-4-8-18)25-23(27)13-14-24-26-19-9-5-6-10-22(19)30-24/h5-6,9-16,18H,3-4,7-8H2,1-2H3,(H,25,27)/b14-13+
InChIKeyHJNKAPKWTOEZNC-BUHFOSPRSA-N
MW422.55 g/mol
LogP5.52
Rot. Bonds7

About (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide

(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 55781211) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID55781211
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1cc(C(C)NC(=O)/C=C/c2nc3ccccc3s2)ccc1OC1CCCC1
InChIInChI=1S/C24H26N2O3S/c1-16(17-11-12-20(21(15-17)28-2)29-18-7-3-4-8-18)25-23(27)13-14-24-26-19-9-5-6-10-22(19)30-24/h5-6,9-16,18H,3-4,7-8H2,1-2H3,(H,25,27)/b14-13+
InChIKeyHJNKAPKWTOEZNC-BUHFOSPRSA-N
XLogP5.52
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55745702
3-(1,3-benzothiazol-2-yl)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]prop-2-enamide
CID 76863740
N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 55745736
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
4-amino-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]butanamide
CID 119288180
N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119721176
N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86994806
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92672766
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 6211925
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7478852
(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]prop-2-enamide
CID 86965444

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide (CID 55781211) is (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide is COc1cc(C(C)NC(=O)/C=C/c2nc3ccccc3s2)ccc1OC1CCCC1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is HJNKAPKWTOEZNC-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16(17-11-12-20(21(15-17)28-2)29-18-7-3-4-8-18)25-23(27)13-14-24-26-19-9-5-6-10-22(19)30-24/h5-6,9-16,18H,3-4,7-8H2,1-2H3,(H,25,27)/b14-13+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 422.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55781211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).