3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide

C17H28N4O2S — CID 25373971

IUPAC3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide
SMILESCSCCC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1
InChIInChI=1S/C17H28N4O2S/c1-13(2)12-16(22)19-15-4-8-18-21(15)14-5-9-20(10-6-14)17(23)7-11-24-3/h4,8,13-14H,5-7,9-12H2,1-3H3,(H,19,22)
InChIKeyMBIPCGHHROFGNM-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.78
Rot. Bonds7

About 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide

3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide (PubChem CID 25373971) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide
PubChem CID25373971
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide
SMILESCSCCC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1
InChIInChI=1S/C17H28N4O2S/c1-13(2)12-16(22)19-15-4-8-18-21(15)14-5-9-20(10-6-14)17(23)7-11-24-3/h4,8,13-14H,5-7,9-12H2,1-3H3,(H,19,22)
InChIKeyMBIPCGHHROFGNM-UHFFFAOYSA-N
XLogP2.78
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide?
The IUPAC name of 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide (CID 25373971) is 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide?
The canonical SMILES for 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide is CSCCC(=O)N1CCC(n2nccc2NC(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide?
The InChIKey is MBIPCGHHROFGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-13(2)12-16(22)19-15-4-8-18-21(15)14-5-9-20(10-6-14)17(23)7-11-24-3/h4,8,13-14H,5-7,9-12H2,1-3H3,(H,19,22).
What are the key properties of 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide?
3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide has a molecular weight of 352.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]pyrazol-3-yl]butanamide is sourced from PubChem (CID 25373971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).