3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C27H25N3O4S2 — CID 18899575

IUPAC3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4cccc(OC)c4)cs3)c2)c1
InChIInChI=1S/C27H25N3O4S2/c1-17(25(31)30-27-29-24(16-35-27)18-7-4-10-21(13-18)33-2)36-23-12-6-9-20(15-23)28-26(32)19-8-5-11-22(14-19)34-3/h4-17H,1-3H3,(H,28,32)(H,29,30,31)
InChIKeyRRBSHOWSUZGKNN-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.20
Rot. Bonds9

About 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18899575) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
PubChem CID18899575
Molecular FormulaC27H25N3O4S2
Molecular Weight519.65 g/mol
Exact Mass519.13
IUPAC Name3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4cccc(OC)c4)cs3)c2)c1
InChIInChI=1S/C27H25N3O4S2/c1-17(25(31)30-27-29-24(16-35-27)18-7-4-10-21(13-18)33-2)36-23-12-6-9-20(15-23)28-26(32)19-8-5-11-22(14-19)34-3/h4-17H,1-3H3,(H,28,32)(H,29,30,31)
InChIKeyRRBSHOWSUZGKNN-UHFFFAOYSA-N
XLogP6.20
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-acetamidophenyl)sulfanyl-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 18898999
N-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712234
N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18900475
3-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899616
3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899427
3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18899613
3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899631
N-[(Z)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19304168
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18899994
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302800
4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899845
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302368

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 18899575) is 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is COc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4cccc(OC)c4)cs3)c2)c1.
What is the InChIKey of 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is RRBSHOWSUZGKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-17(25(31)30-27-29-24(16-35-27)18-7-4-10-21(13-18)33-2)36-23-12-6-9-20(15-23)28-26(32)19-8-5-11-22(14-19)34-3/h4-17H,1-3H3,(H,28,32)(H,29,30,31).
What are the key properties of 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 519.65 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).