[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone

C22H26N2OS2 — CID 86998562

IUPAC[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CCCCCC1c1ccncc1
InChIInChI=1S/C22H26N2OS2/c25-21(18-6-8-19(9-7-18)22-26-15-4-16-27-22)24-14-3-1-2-5-20(24)17-10-12-23-13-11-17/h6-13,20,22H,1-5,14-16H2
InChIKeySHAJTDJIXNBSGF-UHFFFAOYSA-N
MW398.60 g/mol
LogP5.71
Rot. Bonds3

About [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone

[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone (PubChem CID 86998562) has the molecular formula C22H26N2OS2 and a molecular weight of 398.60 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone
PubChem CID86998562
Molecular FormulaC22H26N2OS2
Molecular Weight398.60 g/mol
Exact Mass398.15
IUPAC Name[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESO=C(c1ccc(C2SCCCS2)cc1)N1CCCCCC1c1ccncc1
InChIInChI=1S/C22H26N2OS2/c25-21(18-6-8-19(9-7-18)22-26-15-4-16-27-22)24-14-3-1-2-5-20(24)17-10-12-23-13-11-17/h6-13,20,22H,1-5,14-16H2
InChIKeySHAJTDJIXNBSGF-UHFFFAOYSA-N
XLogP5.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone 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-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
CID 97012051
[4-(1,3-dithian-2-yl)phenyl]-(2-ethylpiperidin-1-yl)methanone
CID 86979053
(4-ethylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939220
pyridin-4-yl-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 110669976
1-[4-(1,3-dithiolan-2-yl)benzoyl]piperidine-2-carboxamide
CID 112758779
N-[3-(1,3-dithian-2-yl)phenyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 71895904
N-(4-methylphenyl)-4-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 60556415
(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764698
furan-3-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24631497
(2-pyridin-4-ylpyrrolidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24631475
N-[[1-[4-(1,3-dithian-2-yl)benzoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073333
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone (CID 86998562) is [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone is O=C(c1ccc(C2SCCCS2)cc1)N1CCCCCC1c1ccncc1.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone?
The InChIKey is SHAJTDJIXNBSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS2/c25-21(18-6-8-19(9-7-18)22-26-15-4-16-27-22)24-14-3-1-2-5-20(24)17-10-12-23-13-11-17/h6-13,20,22H,1-5,14-16H2.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone?
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone has a molecular weight of 398.60 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone is sourced from PubChem (CID 86998562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).