N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C23H25N3O3S2 — CID 167834726

IUPACN-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(-c2csc(NC(=O)C(CCSC)NC(=O)c3cccc(C)c3)n2)cc1
InChIInChI=1S/C23H25N3O3S2/c1-15-5-4-6-17(13-15)21(27)24-19(11-12-30-3)22(28)26-23-25-20(14-31-23)16-7-9-18(29-2)10-8-16/h4-10,13-14,19H,11-12H2,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyAIXTVBLOOWTYAE-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.62
Rot. Bonds9

About N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 167834726) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID167834726
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC NameN-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(-c2csc(NC(=O)C(CCSC)NC(=O)c3cccc(C)c3)n2)cc1
InChIInChI=1S/C23H25N3O3S2/c1-15-5-4-6-17(13-15)21(27)24-19(11-12-30-3)22(28)26-23-25-20(14-31-23)16-7-9-18(29-2)10-8-16/h4-10,13-14,19H,11-12H2,1-3H3,(H,24,27)(H,25,26,28)
InChIKeyAIXTVBLOOWTYAE-UHFFFAOYSA-N
XLogP4.62
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758
4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55548717
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl] carbamate
CID 175098528
N-[(2R)-1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 94003862
3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139386638
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 98419551
4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371580
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139370757
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
1-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]pyrrole-3-carboxamide
CID 155036794

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 167834726) is N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is COc1ccc(-c2csc(NC(=O)C(CCSC)NC(=O)c3cccc(C)c3)n2)cc1.
What is the InChIKey of N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is AIXTVBLOOWTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-15-5-4-6-17(13-15)21(27)24-19(11-12-30-3)22(28)26-23-25-20(14-31-23)16-7-9-18(29-2)10-8-16/h4-10,13-14,19H,11-12H2,1-3H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 455.61 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 167834726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).