N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide

C23H20N4O4S2 — CID 166172326

IUPACN-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)N2)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H20N4O4S2/c1-32-10-9-17(21(30)27-23-26-18(12-33-23)13-5-3-2-4-6-13)25-20(29)14-7-8-16-15(11-14)19(28)22(31)24-16/h2-8,11-12,17H,9-10H2,1H3,(H,25,29)(H,24,28,31)(H,26,27,30)/t17-/m0/s1
InChIKeyLOGDHIITDGLOJT-KRWDZBQOSA-N
MW480.57 g/mol
LogP3.44
Rot. Bonds8

About N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide

N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide (PubChem CID 166172326) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide
PubChem CID166172326
Molecular FormulaC23H20N4O4S2
Molecular Weight480.57 g/mol
Exact Mass480.09
IUPAC NameN-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide
SMILESCSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)N2)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H20N4O4S2/c1-32-10-9-17(21(30)27-23-26-18(12-33-23)13-5-3-2-4-6-13)25-20(29)14-7-8-16-15(11-14)19(28)22(31)24-16/h2-8,11-12,17H,9-10H2,1H3,(H,25,29)(H,24,28,31)(H,26,27,30)/t17-/m0/s1
InChIKeyLOGDHIITDGLOJT-KRWDZBQOSA-N
XLogP3.44
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide with MolForge

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Related Compounds

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-[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
4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139370757
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
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-propan-2-ylsulfonylpyrrole-3-carboxamide
CID 154667937
ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen
CID 153333106
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl] carbamate
CID 175098528
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 N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide?
The IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide (CID 166172326) is N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide is CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)N2)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide?
The InChIKey is LOGDHIITDGLOJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c1-32-10-9-17(21(30)27-23-26-18(12-33-23)13-5-3-2-4-6-13)25-20(29)14-7-8-16-15(11-14)19(28)22(31)24-16/h2-8,11-12,17H,9-10H2,1H3,(H,25,29)(H,24,28,31)(H,26,27,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide?
N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-2,3-dioxo-1H-indole-5-carboxamide is sourced from PubChem (CID 166172326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).