N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide

C33H29N3O4S2 — CID 18899694

IUPACN-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4ccc(OC)cc4)c3)c3ccccc3)n2)cc1
InChIInChI=1S/C33H29N3O4S2/c1-3-40-27-18-12-22(13-19-27)29-21-41-33(35-29)36-32(38)30(23-8-5-4-6-9-23)42-28-11-7-10-25(20-28)34-31(37)24-14-16-26(39-2)17-15-24/h4-21,30H,3H2,1-2H3,(H,34,37)(H,35,36,38)
InChIKeyMBGUCHVKTYUPFB-UHFFFAOYSA-N
MW595.75 g/mol
LogP7.94
Rot. Bonds11

About N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18899694) has the molecular formula C33H29N3O4S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18899694
Molecular FormulaC33H29N3O4S2
Molecular Weight595.75 g/mol
Exact Mass595.16
IUPAC NameN-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4ccc(OC)cc4)c3)c3ccccc3)n2)cc1
InChIInChI=1S/C33H29N3O4S2/c1-3-40-27-18-12-22(13-19-27)29-21-41-33(35-29)36-32(38)30(23-8-5-4-6-9-23)42-28-11-7-10-25(20-28)34-31(37)24-14-16-26(39-2)17-15-24/h4-21,30H,3H2,1-2H3,(H,34,37)(H,35,36,38)
InChIKeyMBGUCHVKTYUPFB-UHFFFAOYSA-N
XLogP7.94
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899688
8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895530
3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899631
4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912987
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712263
N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19303063
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18900060
4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899845
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900702
3-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899616
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19303286
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18912982

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (CID 18899694) is N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is CCOc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4ccc(OC)cc4)c3)c3ccccc3)n2)cc1.
What is the InChIKey of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is MBGUCHVKTYUPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4S2/c1-3-40-27-18-12-22(13-19-27)29-21-41-33(35-29)36-32(38)30(23-8-5-4-6-9-23)42-28-11-7-10-25(20-28)34-31(37)24-14-16-26(39-2)17-15-24/h4-21,30H,3H2,1-2H3,(H,34,37)(H,35,36,38).
What are the key properties of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 595.75 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18899694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).