3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C22H23N3O5S — CID 18912708

IUPAC3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C)on3)c2)cc1OC
InChIInChI=1S/C22H23N3O5S/c1-13-10-20(25-30-13)24-21(26)14(2)31-17-7-5-6-16(12-17)23-22(27)15-8-9-18(28-3)19(11-15)29-4/h5-12,14H,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyFYFIQVWRNFESEH-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.37
Rot. Bonds8

About 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18912708) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
PubChem CID18912708
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C)on3)c2)cc1OC
InChIInChI=1S/C22H23N3O5S/c1-13-10-20(25-30-13)24-21(26)14(2)31-17-7-5-6-16(12-17)23-22(27)15-8-9-18(28-3)19(11-15)29-4/h5-12,14H,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyFYFIQVWRNFESEH-UHFFFAOYSA-N
XLogP4.37
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902697
N-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902675
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
N-[(E)-1-(2-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319960
N-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902664
N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298748
N-[(E)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19321256
N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19321544
N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18912780
N-(5-methyl-1,2-oxazol-3-yl)-2-phenylsulfanylpropanamide
CID 23914590
N-[(Z)-1-(3-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19320032
4-tert-butyl-N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]phenyl]benzamide
CID 28570664

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 18912708) is 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C)on3)c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is FYFIQVWRNFESEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-13-10-20(25-30-13)24-21(26)14(2)31-17-7-5-6-16(12-17)23-22(27)15-8-9-18(28-3)19(11-15)29-4/h5-12,14H,1-4H3,(H,23,27)(H,24,25,26).
What are the key properties of 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 441.51 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18912708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).