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

C27H25N3O3S2 — CID 19711975

IUPACN-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)c4cccc(C)c4)cc3)n2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-3-33-22-11-7-19(8-12-22)24-16-35-27(29-24)30-25(31)17-34-23-13-9-21(10-14-23)28-26(32)20-6-4-5-18(2)15-20/h4-16H,3,17H2,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyUUQLNNOQVHHVEG-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.50
Rot. Bonds9

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

N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 19711975) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID19711975
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC NameN-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)c4cccc(C)c4)cc3)n2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-3-33-22-11-7-19(8-12-22)24-16-35-27(29-24)30-25(31)17-34-23-13-9-21(10-14-23)28-26(32)20-6-4-5-18(2)15-20/h4-16H,3,17H2,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyUUQLNNOQVHHVEG-UHFFFAOYSA-N
XLogP6.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 19711981
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 19711921
3-methyl-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18900459
4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 19712023
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900090
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18900306
4-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18899667
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide
CID 18899154
N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192122
N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712249
N-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712240
N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192284

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 19711975) is N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is CCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)c4cccc(C)c4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is UUQLNNOQVHHVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-3-33-22-11-7-19(8-12-22)24-16-35-27(29-24)30-25(31)17-34-23-13-9-21(10-14-23)28-26(32)20-6-4-5-18(2)15-20/h4-16H,3,17H2,1-2H3,(H,28,32)(H,29,30,31).
What are the key properties of N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 503.65 g/mol, XLogP of 6.50, 9 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-oxoethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 19711975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).