4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H24N4O4S2 — CID 87486973

IUPAC4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(CC2COCCN(C(=O)c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2)n1
InChIInChI=1S/C22H24N4O4S2/c1-16-3-2-4-19(24-16)13-17-14-26(10-11-30-15-17)21(27)18-5-7-20(8-6-18)32(28,29)25-22-23-9-12-31-22/h2-9,12,17H,10-11,13-15H2,1H3,(H,23,25)
InChIKeyDTEMNWSVXOVARG-UHFFFAOYSA-N
MW472.59 g/mol
LogP2.98
Rot. Bonds6

About 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87486973) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87486973
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(CC2COCCN(C(=O)c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2)n1
InChIInChI=1S/C22H24N4O4S2/c1-16-3-2-4-19(24-16)13-17-14-26(10-11-30-15-17)21(27)18-5-7-20(8-6-18)32(28,29)25-22-23-9-12-31-22/h2-9,12,17H,10-11,13-15H2,1H3,(H,23,25)
InChIKeyDTEMNWSVXOVARG-UHFFFAOYSA-N
XLogP2.98
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(phenoxymethyl)piperidine-1-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87501167
4-[3-(4-methoxyphenoxy)piperidine-1-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87487491
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
4-[4-hydroxy-4-(4-methylphenyl)piperidine-1-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87488147
4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87487866
1-[4-(methylsulfamoyl)benzoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55812809
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110111511
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 125025016
N-(6-methyl-2-pyridinyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119055428
1-(4-fluorobenzoyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 17223956
(6-methyl-2-pyridinyl)-[(3S)-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]methanone
CID 125006896
1-[(6-methyl-2-pyridinyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
CID 87009815

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87486973) is 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1cccc(CC2COCCN(C(=O)c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2)n1.
What is the InChIKey of 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is DTEMNWSVXOVARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-16-3-2-4-19(24-16)13-17-14-26(10-11-30-15-17)21(27)18-5-7-20(8-6-18)32(28,29)25-22-23-9-12-31-22/h2-9,12,17H,10-11,13-15H2,1H3,(H,23,25).
What are the key properties of 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 472.59 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane-4-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87486973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).