3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide

C18H26N4O2S — CID 56555548

IUPAC3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide
SMILESCc1ccc(-c2cc(NC(=O)C(NC(=O)CC(C)C)C(C)C)n[nH]2)s1
InChIInChI=1S/C18H26N4O2S/c1-10(2)8-16(23)20-17(11(3)4)18(24)19-15-9-13(21-22-15)14-7-6-12(5)25-14/h6-7,9-11,17H,8H2,1-5H3,(H,20,23)(H2,19,21,22,24)
InChIKeyAFMYBGQIYYLWNG-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.57
Rot. Bonds7

About 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide

3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide (PubChem CID 56555548) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide
PubChem CID56555548
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide
SMILESCc1ccc(-c2cc(NC(=O)C(NC(=O)CC(C)C)C(C)C)n[nH]2)s1
InChIInChI=1S/C18H26N4O2S/c1-10(2)8-16(23)20-17(11(3)4)18(24)19-15-9-13(21-22-15)14-7-6-12(5)25-14/h6-7,9-11,17H,8H2,1-5H3,(H,20,23)(H2,19,21,22,24)
InChIKeyAFMYBGQIYYLWNG-UHFFFAOYSA-N
XLogP3.57
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide?
The IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide (CID 56555548) is 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide.
What is the SMILES notation for 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide?
The canonical SMILES for 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide is Cc1ccc(-c2cc(NC(=O)C(NC(=O)CC(C)C)C(C)C)n[nH]2)s1.
What is the InChIKey of 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide?
The InChIKey is AFMYBGQIYYLWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-10(2)8-16(23)20-17(11(3)4)18(24)19-15-9-13(21-22-15)14-7-6-12(5)25-14/h6-7,9-11,17H,8H2,1-5H3,(H,20,23)(H2,19,21,22,24).
What are the key properties of 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide?
3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide has a molecular weight of 362.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutanoylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]butanamide is sourced from PubChem (CID 56555548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).