N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide

C24H27N5O3S2 — CID 155792373

IUPACN-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide
SMILESCSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1
InChIInChI=1S/C24H27N5O3S2/c1-15(30)26-13-16-4-3-5-18(12-16)21-14-34-24(28-21)29-23(32)20(10-11-33-2)27-22(31)17-6-8-19(25)9-7-17/h3-9,12,14,20H,10-11,13,25H2,1-2H3,(H,26,30)(H,27,31)(H,28,29,32)/t20-/m0/s1
InChIKeyJCWQQFWXUHNGAI-FQEVSTJZSA-N
MW497.65 g/mol
LogP3.52
Rot. Bonds10

About N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide

N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide (PubChem CID 155792373) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide
PubChem CID155792373
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC NameN-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide
SMILESCSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1
InChIInChI=1S/C24H27N5O3S2/c1-15(30)26-13-16-4-3-5-18(12-16)21-14-34-24(28-21)29-23(32)20(10-11-33-2)27-22(31)17-6-8-19(25)9-7-17/h3-9,12,14,20H,10-11,13,25H2,1-2H3,(H,26,30)(H,27,31)(H,28,29,32)/t20-/m0/s1
InChIKeyJCWQQFWXUHNGAI-FQEVSTJZSA-N
XLogP3.52
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139370757
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane
CID 162060231
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
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl] carbamate
CID 175098528
4-[2-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55548717
4-amino-N-[(3S)-5-methylsulfanyl-2-oxo-1-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentan-3-yl]benzamide
CID 161010855
N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726
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-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide?
The IUPAC name of N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide (CID 155792373) is N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide.
What is the SMILES notation for N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide?
The canonical SMILES for N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide is CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1.
What is the InChIKey of N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide?
The InChIKey is JCWQQFWXUHNGAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-15(30)26-13-16-4-3-5-18(12-16)21-14-34-24(28-21)29-23(32)20(10-11-33-2)27-22(31)17-6-8-19(25)9-7-17/h3-9,12,14,20H,10-11,13,25H2,1-2H3,(H,26,30)(H,27,31)(H,28,29,32)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide?
N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide has a molecular weight of 497.65 g/mol, XLogP of 3.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide is sourced from PubChem (CID 155792373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).