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

C23H25N3O3S2 — CID 18899154

IUPACN-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccc(OCC)cc3)cs2)c1
InChIInChI=1S/C23H25N3O3S2/c1-3-6-21(27)24-17-7-5-8-19(13-17)30-15-22(28)26-23-25-20(14-31-23)16-9-11-18(12-10-16)29-4-2/h5,7-14H,3-4,6,15H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyDUNBFKYXDFCUGD-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.68
Rot. Bonds10

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

N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide (PubChem CID 18899154) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide
PubChem CID18899154
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC NameN-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccc(OCC)cc3)cs2)c1
InChIInChI=1S/C23H25N3O3S2/c1-3-6-21(27)24-17-7-5-8-19(13-17)30-15-22(28)26-23-25-20(14-31-23)16-9-11-18(12-10-16)29-4-2/h5,7-14H,3-4,6,15H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyDUNBFKYXDFCUGD-UHFFFAOYSA-N
XLogP5.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide
CID 18899156
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18899520
N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]butanamide
CID 18899148
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18900306
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900090
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18900240
4-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18895417
2-(3-acetamidophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 18899012
N-[(E)-1-(4-ethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19303245
N-[(Z)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19303963
4-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18899667
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 19711975

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide (CID 18899154) is N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SCC(=O)Nc2nc(-c3ccc(OCC)cc3)cs2)c1.
What is the InChIKey of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide?
The InChIKey is DUNBFKYXDFCUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-3-6-21(27)24-17-7-5-8-19(13-17)30-15-22(28)26-23-25-20(14-31-23)16-9-11-18(12-10-16)29-4-2/h5,7-14H,3-4,6,15H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide?
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide has a molecular weight of 455.61 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxoethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18899154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).