2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

C25H22ClN3O2S2 — CID 24568857

IUPAC2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C25H22ClN3O2S2/c1-32-13-12-21(27-23(30)19-8-4-5-9-20(19)26)24(31)29-25-28-22(15-33-25)18-11-10-16-6-2-3-7-17(16)14-18/h2-11,14-15,21H,12-13H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyMYRWSWDEUIHLGE-UHFFFAOYSA-N
MW496.06 g/mol
LogP6.11
Rot. Bonds8

About 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 24568857) has the molecular formula C25H22ClN3O2S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
PubChem CID24568857
Molecular FormulaC25H22ClN3O2S2
Molecular Weight496.06 g/mol
Exact Mass495.08
IUPAC Name2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C25H22ClN3O2S2/c1-32-13-12-21(27-23(30)19-8-4-5-9-20(19)26)24(31)29-25-28-22(15-33-25)18-11-10-16-6-2-3-7-17(16)14-18/h2-11,14-15,21H,12-13H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyMYRWSWDEUIHLGE-UHFFFAOYSA-N
XLogP6.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55549260
2-chloro-N-[(2R)-4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2463723
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
CID 167985672
N-[1-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55331704
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371580
3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139386638
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758
N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (CID 24568857) is 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1.
What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is MYRWSWDEUIHLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2/c1-32-13-12-21(27-23(30)19-8-4-5-9-20(19)26)24(31)29-25-28-22(15-33-25)18-11-10-16-6-2-3-7-17(16)14-18/h2-11,14-15,21H,12-13H2,1H3,(H,27,30)(H,28,29,31).
What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 496.06 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24568857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).