4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide

C22H28ClN5O3S — CID 168963125

IUPAC4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
SMILESNC(=O)c1ccc(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C22H28ClN5O3S/c23-20-19(25-12-15-2-1-11-31-14-15)13-26-28(22(20)30)17-7-9-27(10-8-17)32-18-5-3-16(4-6-18)21(24)29/h3-6,13,15,17,25H,1-2,7-12,14H2,(H2,24,29)
InChIKeyZPUXUKDRMLIZIG-UHFFFAOYSA-N
MW478.02 g/mol
LogP3.18
Rot. Bonds7

About 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide

4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide (PubChem CID 168963125) has the molecular formula C22H28ClN5O3S and a molecular weight of 478.02 g/mol. Its IUPAC name is 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
PubChem CID168963125
Molecular FormulaC22H28ClN5O3S
Molecular Weight478.02 g/mol
Exact Mass477.16
IUPAC Name4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
SMILESNC(=O)c1ccc(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C22H28ClN5O3S/c23-20-19(25-12-15-2-1-11-31-14-15)13-26-28(22(20)30)17-7-9-27(10-8-17)32-18-5-3-16(4-6-18)21(24)29/h3-6,13,15,17,25H,1-2,7-12,14H2,(H2,24,29)
InChIKeyZPUXUKDRMLIZIG-UHFFFAOYSA-N
XLogP3.18
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-2-methoxybenzonitrile
CID 168963550
4-chloro-2-[1-(1H-indol-5-ylsulfanyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963473
5-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylpyridine-3-carbonitrile
CID 168964261
4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one
CID 168964101
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963336
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
CID 168964260
4-chloro-2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964255

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide (CID 168963125) is 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide is NC(=O)c1ccc(SN2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)cc1.
What is the InChIKey of 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide?
The InChIKey is ZPUXUKDRMLIZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3S/c23-20-19(25-12-15-2-1-11-31-14-15)13-26-28(22(20)30)17-7-9-27(10-8-17)32-18-5-3-16(4-6-18)21(24)29/h3-6,13,15,17,25H,1-2,7-12,14H2,(H2,24,29).
What are the key properties of 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide?
4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide has a molecular weight of 478.02 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide is sourced from PubChem (CID 168963125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).