N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide

C28H27N3O3S2 — CID 19712011

IUPACN-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccc(C)cc4)cc3)n2)cc1
InChIInChI=1S/C28H27N3O3S2/c1-4-34-23-13-9-20(10-14-23)25-17-35-28(30-25)31-26(32)19(3)36-24-15-11-22(12-16-24)29-27(33)21-7-5-18(2)6-8-21/h5-17,19H,4H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyJJUAVIDUIQTMID-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.89
Rot. Bonds9

About N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide

N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 19712011) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID19712011
Molecular FormulaC28H27N3O3S2
Molecular Weight517.68 g/mol
Exact Mass517.15
IUPAC NameN-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccc(C)cc4)cc3)n2)cc1
InChIInChI=1S/C28H27N3O3S2/c1-4-34-23-13-9-20(10-14-23)25-17-35-28(30-25)31-26(32)19(3)36-24-15-11-22(12-16-24)29-27(33)21-7-5-18(2)6-8-21/h5-17,19H,4H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyJJUAVIDUIQTMID-UHFFFAOYSA-N
XLogP6.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19630895
8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713340
N-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712233
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 21168959
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712263
N-[(Z)-3-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22192482
4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 19713187
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)propanamide
CID 19173213
2-(4-acetamidophenyl)sulfanyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 22830494
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 24568436
N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899712
N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192920

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide (CID 19712011) is N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide is CCOc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccc(C)cc4)cc3)n2)cc1.
What is the InChIKey of N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is JJUAVIDUIQTMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-4-34-23-13-9-20(10-14-23)25-17-35-28(30-25)31-26(32)19(3)36-24-15-11-22(12-16-24)29-27(33)21-7-5-18(2)6-8-21/h5-17,19H,4H2,1-3H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide?
N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 517.68 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 19712011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).