N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C19H24N6O5S — CID 55762392

IUPACN-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C1CN(S(=O)(=O)c2cccc(NC(=O)Cn3nc4n(c3=O)CCCCC4)c2)CCN1
InChIInChI=1S/C19H24N6O5S/c26-17-12-23(10-8-20-17)31(29,30)15-6-4-5-14(11-15)21-18(27)13-25-19(28)24-9-3-1-2-7-16(24)22-25/h4-6,11H,1-3,7-10,12-13H2,(H,20,26)(H,21,27)
InChIKeyIPDAOWUTGXFATE-UHFFFAOYSA-N
MW448.51 g/mol
LogP-0.47
Rot. Bonds5

About N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 55762392) has the molecular formula C19H24N6O5S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID55762392
Molecular FormulaC19H24N6O5S
Molecular Weight448.51 g/mol
Exact Mass448.15
IUPAC NameN-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C1CN(S(=O)(=O)c2cccc(NC(=O)Cn3nc4n(c3=O)CCCCC4)c2)CCN1
InChIInChI=1S/C19H24N6O5S/c26-17-12-23(10-8-20-17)31(29,30)15-6-4-5-14(11-15)21-18(27)13-25-19(28)24-9-3-1-2-7-16(24)22-25/h4-6,11H,1-3,7-10,12-13H2,(H,20,26)(H,21,27)
InChIKeyIPDAOWUTGXFATE-UHFFFAOYSA-N
XLogP-0.47
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide with MolForge

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55561532
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55582986
7-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]heptanamide;hydrochloride
CID 119713468
2-(2-methoxyethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]acetamide;hydrochloride
CID 119713498
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 91906318
(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide
CID 119283963
N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180
N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55664739
N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide
CID 56510071
tert-butyl N-[4-oxo-4-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butyl]carbamate
CID 55762447
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
CID 119713483
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 55762392) is N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is O=C1CN(S(=O)(=O)c2cccc(NC(=O)Cn3nc4n(c3=O)CCCCC4)c2)CCN1.
What is the InChIKey of N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is IPDAOWUTGXFATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5S/c26-17-12-23(10-8-20-17)31(29,30)15-6-4-5-14(11-15)21-18(27)13-25-19(28)24-9-3-1-2-7-16(24)22-25/h4-6,11H,1-3,7-10,12-13H2,(H,20,26)(H,21,27).
What are the key properties of N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 448.51 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 55762392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).