3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide

C19H28N6OS — CID 126460215

IUPAC3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide
SMILESCSc1ncc(CN2CCC(n3nccc3NC(=O)CC(C)C)CC2)cn1
InChIInChI=1S/C19H28N6OS/c1-14(2)10-18(26)23-17-4-7-22-25(17)16-5-8-24(9-6-16)13-15-11-20-19(27-3)21-12-15/h4,7,11-12,14,16H,5-6,8-10,13H2,1-3H3,(H,23,26)
InChIKeyPVCYRRWJAKERJX-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.22
Rot. Bonds7

About 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide

3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide (PubChem CID 126460215) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide
PubChem CID126460215
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Name3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide
SMILESCSc1ncc(CN2CCC(n3nccc3NC(=O)CC(C)C)CC2)cn1
InChIInChI=1S/C19H28N6OS/c1-14(2)10-18(26)23-17-4-7-22-25(17)16-5-8-24(9-6-16)13-15-11-20-19(27-3)21-12-15/h4,7,11-12,14,16H,5-6,8-10,13H2,1-3H3,(H,23,26)
InChIKeyPVCYRRWJAKERJX-UHFFFAOYSA-N
XLogP3.22
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide?
The IUPAC name of 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide (CID 126460215) is 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide?
The canonical SMILES for 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide is CSc1ncc(CN2CCC(n3nccc3NC(=O)CC(C)C)CC2)cn1.
What is the InChIKey of 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide?
The InChIKey is PVCYRRWJAKERJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-14(2)10-18(26)23-17-4-7-22-25(17)16-5-8-24(9-6-16)13-15-11-20-19(27-3)21-12-15/h4,7,11-12,14,16H,5-6,8-10,13H2,1-3H3,(H,23,26).
What are the key properties of 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide?
3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide has a molecular weight of 388.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]butanamide is sourced from PubChem (CID 126460215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).