2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide

C21H28N4O2S — CID 24817577

IUPAC2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide
SMILESCSc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H28N4O2S/c1-21(2,3)20(27)23-18-9-12-22-25(18)15-10-13-24(14-11-15)19(26)16-7-5-6-8-17(16)28-4/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,23,27)
InChIKeyVVLMNCCNSFABOC-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.07
Rot. Bonds4

About 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide

2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide (PubChem CID 24817577) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide
PubChem CID24817577
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide
SMILESCSc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H28N4O2S/c1-21(2,3)20(27)23-18-9-12-22-25(18)15-10-13-24(14-11-15)19(26)16-7-5-6-8-17(16)28-4/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,23,27)
InChIKeyVVLMNCCNSFABOC-UHFFFAOYSA-N
XLogP4.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide (CID 24817577) is 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide is CSc1ccccc1C(=O)N1CCC(n2nccc2NC(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide?
The InChIKey is VVLMNCCNSFABOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-21(2,3)20(27)23-18-9-12-22-25(18)15-10-13-24(14-11-15)19(26)16-7-5-6-8-17(16)28-4/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,23,27).
What are the key properties of 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide?
2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide has a molecular weight of 400.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[1-(2-methylsulfanylbenzoyl)piperidin-4-yl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 24817577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).