[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone

C16H17ClN4OS — CID 119417617

IUPAC[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Sc2ccccc2Cl)nn1)N1CCCNCC1
InChIInChI=1S/C16H17ClN4OS/c17-12-4-1-2-5-14(12)23-15-7-6-13(19-20-15)16(22)21-10-3-8-18-9-11-21/h1-2,4-7,18H,3,8-11H2
InChIKeyJDOPRUUNNWHRGN-UHFFFAOYSA-N
MW348.86 g/mol
LogP2.72
Rot. Bonds3

About [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone

[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 119417617) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID119417617
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Sc2ccccc2Cl)nn1)N1CCCNCC1
InChIInChI=1S/C16H17ClN4OS/c17-12-4-1-2-5-14(12)23-15-7-6-13(19-20-15)16(22)21-10-3-8-18-9-11-21/h1-2,4-7,18H,3,8-11H2
InChIKeyJDOPRUUNNWHRGN-UHFFFAOYSA-N
XLogP2.72
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]methanone
CID 71867029
[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492330
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
[2-(aminomethyl)pyrrolidin-1-yl]-[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]methanone;hydrochloride
CID 119633725
2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one
CID 119417993
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
6-(2-chlorophenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)pyridazine-3-carboxamide
CID 119513560
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777
1,4-diazepan-1-yl(thiadiazol-4-yl)methanone
CID 65214276
6-(2-chlorophenyl)sulfanyl-N-(3-methylpiperidin-4-yl)pyridazine-3-carboxamide;hydrochloride
CID 120557782
[6-(2-chloroanilino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111996
4-[[6-(2-chlorophenyl)sulfanylpyridazine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119357320

Frequently Asked Questions

What is the IUPAC name of [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone (CID 119417617) is [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone is O=C(c1ccc(Sc2ccccc2Cl)nn1)N1CCCNCC1.
What is the InChIKey of [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is JDOPRUUNNWHRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-12-4-1-2-5-14(12)23-15-7-6-13(19-20-15)16(22)21-10-3-8-18-9-11-21/h1-2,4-7,18H,3,8-11H2.
What are the key properties of [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone?
[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 348.86 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119417617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).