3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide

C25H27N3O4S — CID 51067347

IUPAC3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
SMILESCOc1ccc(C(=O)/N=c2\sc(C)cn2Cc2cccc(C(=O)N3CCCC3)c2)cc1OC
InChIInChI=1S/C25H27N3O4S/c1-17-15-28(16-18-7-6-8-20(13-18)24(30)27-11-4-5-12-27)25(33-17)26-23(29)19-9-10-21(31-2)22(14-19)32-3/h6-10,13-15H,4-5,11-12,16H2,1-3H3/b26-25-
InChIKeyPDGVGUSRJDLYRX-QPLCGJKRSA-N
MW465.58 g/mol
LogP3.90
Rot. Bonds6

About 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide

3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide (PubChem CID 51067347) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
PubChem CID51067347
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
SMILESCOc1ccc(C(=O)/N=c2\sc(C)cn2Cc2cccc(C(=O)N3CCCC3)c2)cc1OC
InChIInChI=1S/C25H27N3O4S/c1-17-15-28(16-18-7-6-8-20(13-18)24(30)27-11-4-5-12-27)25(33-17)26-23(29)19-9-10-21(31-2)22(14-19)32-3/h6-10,13-15H,4-5,11-12,16H2,1-3H3/b26-25-
InChIKeyPDGVGUSRJDLYRX-QPLCGJKRSA-N
XLogP3.90
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-[5-methyl-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]benzamide
CID 93305866
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
N-[3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 91634666
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
(3,4-dimethoxyphenyl)-[4-[(3-propan-2-yloxyphenyl)methyl]piperazin-1-yl]methanone
CID 55832003
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
(3,4-dimethoxyphenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072244
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide (CID 51067347) is 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide is COc1ccc(C(=O)/N=c2\sc(C)cn2Cc2cccc(C(=O)N3CCCC3)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is PDGVGUSRJDLYRX-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-17-15-28(16-18-7-6-8-20(13-18)24(30)27-11-4-5-12-27)25(33-17)26-23(29)19-9-10-21(31-2)22(14-19)32-3/h6-10,13-15H,4-5,11-12,16H2,1-3H3/b26-25-.
What are the key properties of 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 465.58 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[5-methyl-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 51067347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).