N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide

C29H29N3O3S2 — CID 18900252

IUPACN-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(CC)Sc3cccc(NC(=O)Cc4ccccc4)c3)n2)cc1
InChIInChI=1S/C29H29N3O3S2/c1-3-26(28(34)32-29-31-25(19-36-29)21-13-15-23(16-14-21)35-4-2)37-24-12-8-11-22(18-24)30-27(33)17-20-9-6-5-7-10-20/h5-16,18-19,26H,3-4,17H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyLMUGZZZNVOTGOO-UHFFFAOYSA-N
MW531.70 g/mol
LogP6.90
Rot. Bonds11

About N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide

N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (PubChem CID 18900252) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
PubChem CID18900252
Molecular FormulaC29H29N3O3S2
Molecular Weight531.70 g/mol
Exact Mass531.17
IUPAC NameN-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCOc1ccc(-c2csc(NC(=O)C(CC)Sc3cccc(NC(=O)Cc4ccccc4)c3)n2)cc1
InChIInChI=1S/C29H29N3O3S2/c1-3-26(28(34)32-29-31-25(19-36-29)21-13-15-23(16-14-21)35-4-2)37-24-12-8-11-22(18-24)30-27(33)17-20-9-6-5-7-10-20/h5-16,18-19,26H,3-4,17H2,1-2H3,(H,30,33)(H,31,32,34)
InChIKeyLMUGZZZNVOTGOO-UHFFFAOYSA-N
XLogP6.90
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895080
8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895512
2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 18899167
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18899526
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19316009
ethyl 2-[2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19298634
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900613
(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895332
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899694
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18900240
N-[(E)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19303259
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (CID 18900252) is N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is CCOc1ccc(-c2csc(NC(=O)C(CC)Sc3cccc(NC(=O)Cc4ccccc4)c3)n2)cc1.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The InChIKey is LMUGZZZNVOTGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-3-26(28(34)32-29-31-25(19-36-29)21-13-15-23(16-14-21)35-4-2)37-24-12-8-11-22(18-24)30-27(33)17-20-9-6-5-7-10-20/h5-16,18-19,26H,3-4,17H2,1-2H3,(H,30,33)(H,31,32,34).
What are the key properties of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide has a molecular weight of 531.70 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18900252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).