2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide

C23H24ClN3O2S2 — CID 18899167

IUPAC2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C23H24ClN3O2S2/c1-3-6-21(28)25-17-7-5-8-18(13-17)31-20(4-2)22(29)27-23-26-19(14-30-23)15-9-11-16(24)12-10-15/h5,7-14,20H,3-4,6H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyPSWGRVKEKQXZQT-UHFFFAOYSA-N
MW474.05 g/mol
LogP6.71
Rot. Bonds9

About 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide

2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 18899167) has the molecular formula C23H24ClN3O2S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
PubChem CID18899167
Molecular FormulaC23H24ClN3O2S2
Molecular Weight474.05 g/mol
Exact Mass473.10
IUPAC Name2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C23H24ClN3O2S2/c1-3-6-21(28)25-17-7-5-8-18(13-17)31-20(4-2)22(29)27-23-26-19(14-30-23)15-9-11-16(24)12-10-15/h5,7-14,20H,3-4,6H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyPSWGRVKEKQXZQT-UHFFFAOYSA-N
XLogP6.71
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18899185
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18899526
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18899137
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900613
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18900252
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19316009
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 18899361
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899101
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900625
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316074
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 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide (CID 18899167) is 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide is CCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1.
What is the InChIKey of 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is PSWGRVKEKQXZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S2/c1-3-6-21(28)25-17-7-5-8-18(13-17)31-20(4-2)22(29)27-23-26-19(14-30-23)15-9-11-16(24)12-10-15/h5,7-14,20H,3-4,6H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide?
2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 474.05 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butanoylamino)phenyl]sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 18899167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).