2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide

C22H27N7O4S2 — CID 171587292

IUPAC2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide
SMILESCC(C)C(N)C(=O)Nc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)cn1
InChIInChI=1S/C22H27N7O4S2/c1-14(2)21(23)22(31)25-18-6-3-15(13-24-18)28-9-11-29(12-10-28)35(32,33)20-8-5-17(34-20)16-4-7-19(30)27-26-16/h3-8,13-14,21H,9-12,23H2,1-2H3,(H,27,30)(H,24,25,31)
InChIKeyYAEBANONGQTCMN-UHFFFAOYSA-N
MW517.64 g/mol
LogP1.33
Rot. Bonds7

About 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide

2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide (PubChem CID 171587292) has the molecular formula C22H27N7O4S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide
PubChem CID171587292
Molecular FormulaC22H27N7O4S2
Molecular Weight517.64 g/mol
Exact Mass517.16
IUPAC Name2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide
SMILESCC(C)C(N)C(=O)Nc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)cn1
InChIInChI=1S/C22H27N7O4S2/c1-14(2)21(23)22(31)25-18-6-3-15(13-24-18)28-9-11-29(12-10-28)35(32,33)20-8-5-17(34-20)16-4-7-19(30)27-26-16/h3-8,13-14,21H,9-12,23H2,1-2H3,(H,27,30)(H,24,25,31)
InChIKeyYAEBANONGQTCMN-UHFFFAOYSA-N
XLogP1.33
TPSA154.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide?
The IUPAC name of 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide (CID 171587292) is 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide.
What is the SMILES notation for 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide?
The canonical SMILES for 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide is CC(C)C(N)C(=O)Nc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)cn1.
What is the InChIKey of 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide?
The InChIKey is YAEBANONGQTCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S2/c1-14(2)21(23)22(31)25-18-6-3-15(13-24-18)28-9-11-29(12-10-28)35(32,33)20-8-5-17(34-20)16-4-7-19(30)27-26-16/h3-8,13-14,21H,9-12,23H2,1-2H3,(H,27,30)(H,24,25,31).
What are the key properties of 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide?
2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide has a molecular weight of 517.64 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 171587292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).