4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide

C22H25N5OS — CID 129173722

IUPAC4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide
SMILESCc1ncccc1NS(=O)c1ccc(-c2ccnc(N3CCCNCC3)c2)cc1
InChIInChI=1S/C22H25N5OS/c1-17-21(4-2-11-24-17)26-29(28)20-7-5-18(6-8-20)19-9-12-25-22(16-19)27-14-3-10-23-13-15-27/h2,4-9,11-12,16,23,26H,3,10,13-15H2,1H3
InChIKeyAYGJWDFZDCIZJN-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.39
Rot. Bonds5

About 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide

4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide (PubChem CID 129173722) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide.

Molecular Properties

Compound Name4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide
PubChem CID129173722
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide
SMILESCc1ncccc1NS(=O)c1ccc(-c2ccnc(N3CCCNCC3)c2)cc1
InChIInChI=1S/C22H25N5OS/c1-17-21(4-2-11-24-17)26-29(28)20-7-5-18(6-8-20)19-9-12-25-22(16-19)27-14-3-10-23-13-15-27/h2,4-9,11-12,16,23,26H,3,10,13-15H2,1H3
InChIKeyAYGJWDFZDCIZJN-UHFFFAOYSA-N
XLogP3.39
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide
CID 129173749
1-[4-(4-chlorophenyl)-2-pyridinyl]piperazine
CID 171059987
1-[4-(1H-pyrazol-5-yl)-2-pyridinyl]piperazine
CID 105486911
1-(2-methyl-3-pyridinyl)piperazine;dihydrochloride
CID 70057644
N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-sulfonamide
CID 61253505
2,4-diphenyl-6-(2-piperazin-1-yl-4-pyridinyl)pyrimidine
CID 171686343
5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 167796693
1-[2-chloro-4-[3-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 171795961
1-(5-methylpyridazin-3-yl)-1,4-diazepane
CID 106549205
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]acetamide
CID 166166170
5-(2-piperazin-1-yl-4-pyridinyl)-3-propyl-1,2,4-oxadiazole
CID 56686520
4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 61402818

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide?
The IUPAC name of 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide (CID 129173722) is 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide.
What is the SMILES notation for 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide?
The canonical SMILES for 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide is Cc1ncccc1NS(=O)c1ccc(-c2ccnc(N3CCCNCC3)c2)cc1.
What is the InChIKey of 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide?
The InChIKey is AYGJWDFZDCIZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-17-21(4-2-11-24-17)26-29(28)20-7-5-18(6-8-20)19-9-12-25-22(16-19)27-14-3-10-23-13-15-27/h2,4-9,11-12,16,23,26H,3,10,13-15H2,1H3.
What are the key properties of 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide?
4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide has a molecular weight of 407.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide is sourced from PubChem (CID 129173722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).