(E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C24H28FN3O4S — CID 43964477

IUPAC(E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc(OC)c1OC
InChIInChI=1S/C24H28FN3O4S/c1-27(2)12-7-13-28(24-26-22-17(25)8-6-9-20(22)33-24)21(29)11-10-16-14-18(30-3)23(32-5)19(15-16)31-4/h6,8-11,14-15H,7,12-13H2,1-5H3/b11-10+
InChIKeyYVDUWANCTFEGTQ-ZHACJKMWSA-N
MW473.57 g/mol
LogP4.46
Rot. Bonds10

About (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 43964477) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID43964477
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Name(E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc(OC)c1OC
InChIInChI=1S/C24H28FN3O4S/c1-27(2)12-7-13-28(24-26-22-17(25)8-6-9-20(22)33-24)21(29)11-10-16-14-18(30-3)23(32-5)19(15-16)31-4/h6,8-11,14-15H,7,12-13H2,1-5H3/b11-10+
InChIKeyYVDUWANCTFEGTQ-ZHACJKMWSA-N
XLogP4.46
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43964771
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
CID 121055231
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74907069
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74906921
(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18564020
(E)-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
CID 121055227
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16896552
(E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 43964779
N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74908601
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43967084
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799100

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 43964477) is (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is YVDUWANCTFEGTQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-27(2)12-7-13-28(24-26-22-17(25)8-6-9-20(22)33-24)21(29)11-10-16-14-18(30-3)23(32-5)19(15-16)31-4/h6,8-11,14-15H,7,12-13H2,1-5H3/b11-10+.
What are the key properties of (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 473.57 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43964477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).