3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole

C19H22N4O3S2 — CID 3860722

IUPAC3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole
SMILESCc1cccc(CN2CCCN(S(=O)(=O)c3ccc(-c4ccon4)s3)CC2)n1
InChIInChI=1S/C19H22N4O3S2/c1-15-4-2-5-16(20-15)14-22-9-3-10-23(12-11-22)28(24,25)19-7-6-18(27-19)17-8-13-26-21-17/h2,4-8,13H,3,9-12,14H2,1H3
InChIKeyKKRMMXCIGYWQNX-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.00
Rot. Bonds5

About 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole

3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole (PubChem CID 3860722) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole
PubChem CID3860722
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole
SMILESCc1cccc(CN2CCCN(S(=O)(=O)c3ccc(-c4ccon4)s3)CC2)n1
InChIInChI=1S/C19H22N4O3S2/c1-15-4-2-5-16(20-15)14-22-9-3-10-23(12-11-22)28(24,25)19-7-6-18(27-19)17-8-13-26-21-17/h2,4-8,13H,3,9-12,14H2,1H3
InChIKeyKKRMMXCIGYWQNX-UHFFFAOYSA-N
XLogP3.00
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole with MolForge

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Related Compounds

1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane
CID 74227072
5-methyl-3-[[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 26424144
4-[[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646657
1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 3867256
1-[2-(6-methyl-2-pyridinyl)ethyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 171907754
1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-one
CID 62307525
2-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 55986110
(1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70724335
2-(3-methoxyphenyl)-1-[2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3776964
1-benzyl-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 113073930
2-tert-butyl-4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 95752273

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole?
The IUPAC name of 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole (CID 3860722) is 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole?
The canonical SMILES for 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole is Cc1cccc(CN2CCCN(S(=O)(=O)c3ccc(-c4ccon4)s3)CC2)n1.
What is the InChIKey of 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole?
The InChIKey is KKRMMXCIGYWQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-15-4-2-5-16(20-15)14-22-9-3-10-23(12-11-22)28(24,25)19-7-6-18(27-19)17-8-13-26-21-17/h2,4-8,13H,3,9-12,14H2,1H3.
What are the key properties of 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole?
3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole has a molecular weight of 418.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,2-oxazole is sourced from PubChem (CID 3860722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).