2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine

C20H24N4O2S2 — CID 53111656

IUPAC2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1
InChIInChI=1S/C20H24N4O2S2/c1-15(2)16-6-8-17(9-7-16)28(25,26)24-12-4-11-23(13-14-24)20-22-18-5-3-10-21-19(18)27-20/h3,5-10,15H,4,11-14H2,1-2H3
InChIKeyPTIJICPWVVSFAP-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.72
Rot. Bonds4

About 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine

2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 53111656) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID53111656
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1
InChIInChI=1S/C20H24N4O2S2/c1-15(2)16-6-8-17(9-7-16)28(25,26)24-12-4-11-23(13-14-24)20-22-18-5-3-10-21-19(18)27-20/h3,5-10,15H,4,11-14H2,1-2H3
InChIKeyPTIJICPWVVSFAP-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine with MolForge

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Related Compounds

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53084458
2-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53111636
4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 46384830
ethyl 2-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]propanoate
CID 53010851
(1-methylsulfonylpiperidin-3-yl)-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56535706
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole
CID 25476221
4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane
CID 86992430
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
4-fluoro-N-methyl-3-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 56535583
[4-(2-methoxyethylsulfonyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56551678

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine (CID 53111656) is 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine is CC(C)c1ccc(S(=O)(=O)N2CCCN(c3nc4cccnc4s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is PTIJICPWVVSFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-15(2)16-6-8-17(9-7-16)28(25,26)24-12-4-11-23(13-14-24)20-22-18-5-3-10-21-19(18)27-20/h3,5-10,15H,4,11-14H2,1-2H3.
What are the key properties of 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine?
2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 416.57 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 53111656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).