1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride

C28H41Cl2N7O4S — CID 66813960

IUPAC1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride
SMILESCCCCCN(C(=O)Nc1cnn(C)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1.Cl.Cl
InChIInChI=1S/C28H39N7O4S.2ClH/c1-4-5-6-15-35(28(36)31-24-19-30-33(2)21-24)25-13-16-34(17-14-25)20-22-7-12-27(29-18-22)39-26-10-8-23(9-11-26)32-40(3,37)38;;/h7-12,18-19,21,25,32H,4-6,13-17,20H2,1-3H3,(H,31,36);2*1H
InChIKeyXBYMIMQKJYKTLE-UHFFFAOYSA-N
MW642.65 g/mol
LogP5.51
Rot. Bonds12

About 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride

1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride (PubChem CID 66813960) has the molecular formula C28H41Cl2N7O4S and a molecular weight of 642.65 g/mol. Its IUPAC name is 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride.

Molecular Properties

Compound Name1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride
PubChem CID66813960
Molecular FormulaC28H41Cl2N7O4S
Molecular Weight642.65 g/mol
Exact Mass641.23
IUPAC Name1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride
SMILESCCCCCN(C(=O)Nc1cnn(C)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1.Cl.Cl
InChIInChI=1S/C28H39N7O4S.2ClH/c1-4-5-6-15-35(28(36)31-24-19-30-33(2)21-24)25-13-16-34(17-14-25)20-22-7-12-27(29-18-22)39-26-10-8-23(9-11-26)32-40(3,37)38;;/h7-12,18-19,21,25,32H,4-6,13-17,20H2,1-3H3,(H,31,36);2*1H
InChIKeyXBYMIMQKJYKTLE-UHFFFAOYSA-N
XLogP5.51
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride?
The IUPAC name of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride (CID 66813960) is 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride.
What is the SMILES notation for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride?
The canonical SMILES for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride is CCCCCN(C(=O)Nc1cnn(C)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1.Cl.Cl.
What is the InChIKey of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride?
The InChIKey is XBYMIMQKJYKTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4S.2ClH/c1-4-5-6-15-35(28(36)31-24-19-30-33(2)21-24)25-13-16-34(17-14-25)20-22-7-12-27(29-18-22)39-26-10-8-23(9-11-26)32-40(3,37)38;;/h7-12,18-19,21,25,32H,4-6,13-17,20H2,1-3H3,(H,31,36);2*1H.
What are the key properties of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride?
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride has a molecular weight of 642.65 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride is sourced from PubChem (CID 66813960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).