N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

C27H25N3O5S2 — CID 18899657

IUPACN-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)c2)cc1
InChIInChI=1S/C27H25N3O5S2/c1-33-20-10-7-17(8-11-20)26(32)28-19-5-4-6-21(14-19)36-16-25(31)30-27-29-22(15-37-27)18-9-12-23(34-2)24(13-18)35-3/h4-15H,16H2,1-3H3,(H,28,32)(H,29,30,31)
InChIKeySWMMWPCSVZQMRB-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.82
Rot. Bonds10

About N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18899657) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18899657
Molecular FormulaC27H25N3O5S2
Molecular Weight535.65 g/mol
Exact Mass535.12
IUPAC NameN-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)c2)cc1
InChIInChI=1S/C27H25N3O5S2/c1-33-20-10-7-17(8-11-20)26(32)28-19-5-4-6-21(14-19)36-16-25(31)30-27-29-22(15-37-27)18-9-12-23(34-2)24(13-18)35-3/h4-15H,16H2,1-3H3,(H,28,32)(H,29,30,31)
InChIKeySWMMWPCSVZQMRB-UHFFFAOYSA-N
XLogP5.82
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethoxy-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18899449
4-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18899667
4-methoxy-N-[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18899663
N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18899438
4-methyl-N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18900524
N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18900520
(E)-N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18899225
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18900240
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18899520
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302673
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900090
3-methyl-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18900459

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (CID 18899657) is N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)c2)cc1.
What is the InChIKey of N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is SWMMWPCSVZQMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-33-20-10-7-17(8-11-20)26(32)28-19-5-4-6-21(14-19)36-16-25(31)30-27-29-22(15-37-27)18-9-12-23(34-2)24(13-18)35-3/h4-15H,16H2,1-3H3,(H,28,32)(H,29,30,31).
What are the key properties of N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 535.65 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18899657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).