[4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride

C18H32ClN5O3S — CID 119520705

About [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride (PubChem CID 119520705) has the molecular formula C18H32ClN5O3S and a molecular weight of 434.01 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride
• PubChem CID: 119520705
• Molecular Formula: C18H32ClN5O3S
• Molecular Weight: 434.01 g/mol
• Exact Mass: 433.19
• IUPAC Name: [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride
• SMILES: Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCC(C(C)N)CC2)C1.Cl
• InChI: InChI=1S/C18H31N5O3S.ClH/c1-12(19)15-6-9-22(10-7-15)18(24)16-5-4-8-23(11-16)27(25,26)17-13(2)20-21-14(17)3;/h12,15-16H,4-11,19H2,1-3H3,(H,20,21);1H
• InChIKey: NHDSRYJWGKPZHR-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.01
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride?

The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride (CID 119520705) is [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride.

What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride?

The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCC(C(C)N)CC2)C1.Cl.

What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride?

The InChIKey is NHDSRYJWGKPZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S.ClH/c1-12(19)15-6-9-22(10-7-15)18(24)16-5-4-8-23(11-16)27(25,26)17-13(2)20-21-14(17)3;/h12,15-16H,4-11,19H2,1-3H3,(H,20,21);1H.

What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride?

[4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride has a molecular weight of 434.01 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-aminoethyl)piperidin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119520705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).