[6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

C22H23ClN4O2S — CID 158078760

IUPAC[6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
SMILESCc1ncccc1C(=O)c1cccc(N2CCCN(C(=O)c3sccc3Cl)CC2)n1.[H][H]
InChIInChI=1S/C22H21ClN4O2S.H2/c1-15-16(5-3-9-24-15)20(28)18-6-2-7-19(25-18)26-10-4-11-27(13-12-26)22(29)21-17(23)8-14-30-21;/h2-3,5-9,14H,4,10-13H2,1H3;1H
InChIKeyFMRPEONERIYFNZ-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.33
Rot. Bonds4

About [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

[6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (PubChem CID 158078760) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
PubChem CID158078760
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name[6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
SMILESCc1ncccc1C(=O)c1cccc(N2CCCN(C(=O)c3sccc3Cl)CC2)n1.[H][H]
InChIInChI=1S/C22H21ClN4O2S.H2/c1-15-16(5-3-9-24-15)20(28)18-6-2-7-19(25-18)26-10-4-11-27(13-12-26)22(29)21-17(23)8-14-30-21;/h2-3,5-9,14H,4,10-13H2,1H3;1H
InChIKeyFMRPEONERIYFNZ-UHFFFAOYSA-N
XLogP4.33
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen with MolForge

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Related Compounds

1-[4-[6-(2-methylpyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylsulfonylethanone;molecular hydrogen
CID 159407685
(2-amino-3-pyridinyl)-[6-[4-(3-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 158218856
1-[4-[6-(2-aminopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone;molecular hydrogen
CID 158917234
(2-methyl-3-pyridinyl)-[6-(3-phenylpiperidin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 158547261
(2-methyl-3-pyridinyl)-[6-[(3S)-3-phenylpiperidin-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 158547259
[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 160802202
[6-[3-(3-methoxyphenyl)piperidin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 58207464
(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856426
(2-amino-3-pyridinyl)-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 157359647
[6-[3-(2,5-dimethoxyphenyl)piperidin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 58207474
[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67738653
azepan-1-yl-[6-(azepan-1-yl)-2-pyridinyl]methanone
CID 84573821

Frequently Asked Questions

What is the IUPAC name of [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The IUPAC name of [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (CID 158078760) is [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.
What is the SMILES notation for [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The canonical SMILES for [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is Cc1ncccc1C(=O)c1cccc(N2CCCN(C(=O)c3sccc3Cl)CC2)n1.[H][H].
What is the InChIKey of [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
The InChIKey is FMRPEONERIYFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S.H2/c1-15-16(5-3-9-24-15)20(28)18-6-2-7-19(25-18)26-10-4-11-27(13-12-26)22(29)21-17(23)8-14-30-21;/h2-3,5-9,14H,4,10-13H2,1H3;1H.
What are the key properties of [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?
[6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen has a molecular weight of 442.97 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is sourced from PubChem (CID 158078760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).