N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide

C17H15N5O3S — CID 147054726

IUPACN-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccc[nH]1)NC(=O)c1nsnc1-c1ccccc1
InChIInChI=1S/C17H15N5O3S/c18-16(24)15(23)12(9-11-7-4-8-19-11)20-17(25)14-13(21-26-22-14)10-5-2-1-3-6-10/h1-8,12,19H,9H2,(H2,18,24)(H,20,25)
InChIKeyBBZWWKHOXYPOOD-UHFFFAOYSA-N
MW369.41 g/mol
LogP0.93
Rot. Bonds7

About N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide

N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide (PubChem CID 147054726) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
PubChem CID147054726
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC NameN-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccc[nH]1)NC(=O)c1nsnc1-c1ccccc1
InChIInChI=1S/C17H15N5O3S/c18-16(24)15(23)12(9-11-7-4-8-19-11)20-17(25)14-13(21-26-22-14)10-5-2-1-3-6-10/h1-8,12,19H,9H2,(H2,18,24)(H,20,25)
InChIKeyBBZWWKHOXYPOOD-UHFFFAOYSA-N
XLogP0.93
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 134397603
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 147196611
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385571
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 153483969
N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 139536074
N-(4-amino-3,4-dioxo-1-pyridin-2-ylbutan-2-yl)-4-pyridin-3-yl-1,2,5-thiadiazole-3-carboxamide
CID 146713405
N-[4-amino-1-(1,4-dihydropyrrolo[3,2-b]pyrrol-6-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385867
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385303
N-[4-amino-3,4-dioxo-1-(1,3-thiazol-2-yl)butan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 147907616
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-pyridin-2-yl-1H-pyrrole-3-carboxamide
CID 153484119
N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide
CID 159069151
N-[1-(2,3-dihydro-1H-tetrazol-5-yl)-1-oxo-3-phenylpropan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide;molecular hydrogen
CID 153386027

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide (CID 147054726) is N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide is NC(=O)C(=O)C(Cc1ccc[nH]1)NC(=O)c1nsnc1-c1ccccc1.
What is the InChIKey of N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is BBZWWKHOXYPOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c18-16(24)15(23)12(9-11-7-4-8-19-11)20-17(25)14-13(21-26-22-14)10-5-2-1-3-6-10/h1-8,12,19H,9H2,(H2,18,24)(H,20,25).
What are the key properties of N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 369.41 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 147054726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).