3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

C22H23N3O5S — CID 18567995

IUPAC3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H23N3O5S/c1-28-17-7-4-14(5-8-17)12-23-20(26)11-16-13-31-22(24-16)25-21(27)15-6-9-18(29-2)19(10-15)30-3/h4-10,13H,11-12H2,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyASFJVFCDIKYQKZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.28
Rot. Bonds9

About 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 18567995) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID18567995
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H23N3O5S/c1-28-17-7-4-14(5-8-17)12-23-20(26)11-16-13-31-22(24-16)25-21(27)15-6-9-18(29-2)19(10-15)30-3/h4-10,13H,11-12H2,1-3H3,(H,23,26)(H,24,25,27)
InChIKeyASFJVFCDIKYQKZ-UHFFFAOYSA-N
XLogP3.28
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethoxy-N-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18567997
3,4-dimethoxy-N-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18568006
N-[4-[2-(butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18567989
N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
CID 121032612
N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568007
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568020
N-[4-[2-(2-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568011
4-fluoro-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41228449
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 18139552
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methoxy-4-phenylmethoxybenzamide
CID 26045727
3,4-dimethoxy-N-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41230290
3,4-dimethoxy-N-[4-[2-(N-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41226185

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (CID 18567995) is 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is COc1ccc(CNC(=O)Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is ASFJVFCDIKYQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-28-17-7-4-14(5-8-17)12-23-20(26)11-16-13-31-22(24-16)25-21(27)15-6-9-18(29-2)19(10-15)30-3/h4-10,13H,11-12H2,1-3H3,(H,23,26)(H,24,25,27).
What are the key properties of 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 441.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 18567995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).