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

C36H29N3O3S2 — CID 19712263

IUPACN-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)c3ccccc3)n2)cc1
InChIInChI=1S/C36H29N3O3S2/c1-2-42-30-18-14-25(15-19-30)32-23-43-36(38-32)39-35(41)33(26-9-4-3-5-10-26)44-31-20-16-29(17-21-31)37-34(40)28-13-12-24-8-6-7-11-27(24)22-28/h3-23,33H,2H2,1H3,(H,37,40)(H,38,39,41)
InChIKeyIMFQKYVWKQJXGF-UHFFFAOYSA-N
MW615.78 g/mol
LogP9.09
Rot. Bonds10

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

N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 19712263) has the molecular formula C36H29N3O3S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID19712263
Molecular FormulaC36H29N3O3S2
Molecular Weight615.78 g/mol
Exact Mass615.17
IUPAC NameN-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)c3ccccc3)n2)cc1
InChIInChI=1S/C36H29N3O3S2/c1-2-42-30-18-14-25(15-19-30)32-23-43-36(38-32)39-35(41)33(26-9-4-3-5-10-26)44-31-20-16-29(17-21-31)37-34(40)28-13-12-24-8-6-7-11-27(24)22-28/h3-23,33H,2H2,1H3,(H,37,40)(H,38,39,41)
InChIKeyIMFQKYVWKQJXGF-UHFFFAOYSA-N
XLogP9.09
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712262
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899694
N-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712233
3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 19712002
N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22192734
N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22192464
8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895530
N-[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 19712011
4-methoxy-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899688
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191384
N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192140
4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 19713316

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 19712263) is N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is CCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is IMFQKYVWKQJXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O3S2/c1-2-42-30-18-14-25(15-19-30)32-23-43-36(38-32)39-35(41)33(26-9-4-3-5-10-26)44-31-20-16-29(17-21-31)37-34(40)28-13-12-24-8-6-7-11-27(24)22-28/h3-23,33H,2H2,1H3,(H,37,40)(H,38,39,41).
What are the key properties of N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 615.78 g/mol, XLogP of 9.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 19712263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).