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

C26H33N3O4S — CID 74907069

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc(OC)c1OC
InChIInChI=1S/C26H33N3O4S/c1-17-9-11-22-24(18(17)2)27-26(34-22)29(14-8-13-28(3)4)23(30)12-10-19-15-20(31-5)25(33-7)21(16-19)32-6/h9-12,15-16H,8,13-14H2,1-7H3
InChIKeyCJONUTXXQBIOQO-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.94
Rot. Bonds10

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

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 74907069) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID74907069
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc(OC)c1OC
InChIInChI=1S/C26H33N3O4S/c1-17-9-11-22-24(18(17)2)27-26(34-22)29(14-8-13-28(3)4)23(30)12-10-19-15-20(31-5)25(33-7)21(16-19)32-6/h9-12,15-16H,8,13-14H2,1-7H3
InChIKeyCJONUTXXQBIOQO-UHFFFAOYSA-N
XLogP4.94
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.94
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)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43964477
(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-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 78494453
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74906921
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-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43964771
(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
5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43964722
(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 7510991
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799100
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43964468
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 74907069) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)cc(OC)c1OC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is CJONUTXXQBIOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-17-9-11-22-24(18(17)2)27-26(34-22)29(14-8-13-28(3)4)23(30)12-10-19-15-20(31-5)25(33-7)21(16-19)32-6/h9-12,15-16H,8,13-14H2,1-7H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 483.63 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 74907069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).