5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one

C16H20ClN5OS — CID 168963468

IUPAC5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one
SMILESCN(SN1CCC(n2ncc(N)c(Cl)c2=O)CC1)c1ccccc1
InChIInChI=1S/C16H20ClN5OS/c1-20(12-5-3-2-4-6-12)24-21-9-7-13(8-10-21)22-16(23)15(17)14(18)11-19-22/h2-6,11,13H,7-10,18H2,1H3
InChIKeyJKOVQOCZJGZZFP-UHFFFAOYSA-N
MW365.89 g/mol
LogP2.82
Rot. Bonds4

About 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one

5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one (PubChem CID 168963468) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one
PubChem CID168963468
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one
SMILESCN(SN1CCC(n2ncc(N)c(Cl)c2=O)CC1)c1ccccc1
InChIInChI=1S/C16H20ClN5OS/c1-20(12-5-3-2-4-6-12)24-21-9-7-13(8-10-21)22-16(23)15(17)14(18)11-19-22/h2-6,11,13H,7-10,18H2,1H3
InChIKeyJKOVQOCZJGZZFP-UHFFFAOYSA-N
XLogP2.82
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one
CID 168963194
5-amino-4-bromo-2-phenylpyridazin-3-one;5-amino-4-chloro-2-cyclohexylpyridazin-3-one;5-amino-4-chloro-2-phenylpyridazin-3-one
CID 160830345
4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile
CID 168964240
4-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
CID 171823807
4,5-dichloro-2-cyclooctylpyridazin-3-one;methane
CID 173110964
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-chloro-2-cyclohexyl-5-sulfanylpyridazin-3-one
CID 22358118
4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
CID 168963125
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
2-benzyl-4-chloro-5-[cyclohexyl(methyl)amino]pyridazin-3-one
CID 19245497
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-chloro-5-(oxan-3-ylmethylamino)-2-(1-quinolin-7-ylsulfanylpiperidin-4-yl)pyridazin-3-one
CID 168964101

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one?
The IUPAC name of 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one (CID 168963468) is 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one.
What is the SMILES notation for 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one?
The canonical SMILES for 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one is CN(SN1CCC(n2ncc(N)c(Cl)c2=O)CC1)c1ccccc1.
What is the InChIKey of 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one?
The InChIKey is JKOVQOCZJGZZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS/c1-20(12-5-3-2-4-6-12)24-21-9-7-13(8-10-21)22-16(23)15(17)14(18)11-19-22/h2-6,11,13H,7-10,18H2,1H3.
What are the key properties of 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one?
5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one has a molecular weight of 365.89 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-2-[1-(N-methylanilino)sulfanylpiperidin-4-yl]pyridazin-3-one is sourced from PubChem (CID 168963468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).