N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide

C21H16N4O3S2 — CID 153385996

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1snnc1-c1csc2ccccc12
InChIInChI=1S/C21H16N4O3S2/c22-20(27)18(26)15(10-12-6-2-1-3-7-12)23-21(28)19-17(24-25-30-19)14-11-29-16-9-5-4-8-13(14)16/h1-9,11,15H,10H2,(H2,22,27)(H,23,28)
InChIKeyZKPCJUPRYISQFW-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.82
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide (PubChem CID 153385996) has the molecular formula C21H16N4O3S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide
PubChem CID153385996
Molecular FormulaC21H16N4O3S2
Molecular Weight436.52 g/mol
Exact Mass436.07
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1snnc1-c1csc2ccccc12
InChIInChI=1S/C21H16N4O3S2/c22-20(27)18(26)15(10-12-6-2-1-3-7-12)23-21(28)19-17(24-25-30-19)14-11-29-16-9-5-4-8-13(14)16/h1-9,11,15H,10H2,(H2,22,27)(H,23,28)
InChIKeyZKPCJUPRYISQFW-UHFFFAOYSA-N
XLogP2.82
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 153484023
methyl (2R)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-phenylpropanoate
CID 71844012
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 134397788
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 142753650
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 134397603
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
CID 148993865
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-4-methylthiadiazole-5-carboxamide
CID 121023381
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide
CID 153385466
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide
CID 134396938
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-chloro-5-phenyl-1,2-thiazole-4-carboxamide
CID 142753746

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide (CID 153385996) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1snnc1-c1csc2ccccc12.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide?
The InChIKey is ZKPCJUPRYISQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S2/c22-20(27)18(26)15(10-12-6-2-1-3-7-12)23-21(28)19-17(24-25-30-19)14-11-29-16-9-5-4-8-13(14)16/h1-9,11,15H,10H2,(H2,22,27)(H,23,28).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide is sourced from PubChem (CID 153385996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).