N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide

C23H26N4O2S — CID 91344737

IUPACN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc3nc(N4CC[C@@H](N(C)C)C4)sc3c2)cc1
InChIInChI=1S/C23H26N4O2S/c1-26(2)18-12-13-27(15-18)23-25-20-10-7-17(14-21(20)30-23)24-22(28)11-6-16-4-8-19(29-3)9-5-16/h4-11,14,18H,12-13,15H2,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyXCUHAQKEOSBIAX-GOSISDBHSA-N
MW422.55 g/mol
LogP4.10
Rot. Bonds6

About N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 91344737) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID91344737
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc3nc(N4CC[C@@H](N(C)C)C4)sc3c2)cc1
InChIInChI=1S/C23H26N4O2S/c1-26(2)18-12-13-27(15-18)23-25-20-10-7-17(14-21(20)30-23)24-22(28)11-6-16-4-8-19(29-3)9-5-16/h4-11,14,18H,12-13,15H2,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyXCUHAQKEOSBIAX-GOSISDBHSA-N
XLogP4.10
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.10
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

(Z)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-naphthalen-2-ylprop-2-enamide
CID 68774569
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
N-[4-(dimethylamino)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611514
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 90604239
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 90611508
3-[2-(2,5-dioxopyrrolidin-1-yl)-1,3-benzothiazol-6-yl]-1-(4-methoxyphenyl)-1-methylurea
CID 126143251
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)azetidine-3-carboxamide
CID 121128467
N-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 883171
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylphenyl)piperidine-3-carboxamide
CID 90611939
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N-methylcyclopropanecarboxamide
CID 171328851
(E)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 89246047

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 91344737) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccc3nc(N4CC[C@@H](N(C)C)C4)sc3c2)cc1.
What is the InChIKey of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is XCUHAQKEOSBIAX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-26(2)18-12-13-27(15-18)23-25-20-10-7-17(14-21(20)30-23)24-22(28)11-6-16-4-8-19(29-3)9-5-16/h4-11,14,18H,12-13,15H2,1-3H3,(H,24,28)/t18-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 422.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzothiazol-6-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 91344737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).