2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide

C21H29FN4O7S2 — CID 156549000

IUPAC2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCc1cc(Nc2nc(C(=O)NS(=O)(=O)N3CCOC(CS(=O)(=O)C(C)C)CC3)co2)c(C)cc1F
InChIInChI=1S/C21H29FN4O7S2/c1-13(2)34(28,29)12-16-5-6-26(7-8-32-16)35(30,31)25-20(27)19-11-33-21(24-19)23-18-10-14(3)17(22)9-15(18)4/h9-11,13,16H,5-8,12H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyKCNHHCQGBBBSDD-UHFFFAOYSA-N
MW532.62 g/mol
LogP2.06
Rot. Bonds8

About 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide

2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide (PubChem CID 156549000) has the molecular formula C21H29FN4O7S2 and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide
PubChem CID156549000
Molecular FormulaC21H29FN4O7S2
Molecular Weight532.62 g/mol
Exact Mass532.15
IUPAC Name2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide
SMILESCc1cc(Nc2nc(C(=O)NS(=O)(=O)N3CCOC(CS(=O)(=O)C(C)C)CC3)co2)c(C)cc1F
InChIInChI=1S/C21H29FN4O7S2/c1-13(2)34(28,29)12-16-5-6-26(7-8-32-16)35(30,31)25-20(27)19-11-33-21(24-19)23-18-10-14(3)17(22)9-15(18)4/h9-11,13,16H,5-8,12H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyKCNHHCQGBBBSDD-UHFFFAOYSA-N
XLogP2.06
TPSA147.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide (CID 156549000) is 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide is Cc1cc(Nc2nc(C(=O)NS(=O)(=O)N3CCOC(CS(=O)(=O)C(C)C)CC3)co2)c(C)cc1F.
What is the InChIKey of 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide?
The InChIKey is KCNHHCQGBBBSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O7S2/c1-13(2)34(28,29)12-16-5-6-26(7-8-32-16)35(30,31)25-20(27)19-11-33-21(24-19)23-18-10-14(3)17(22)9-15(18)4/h9-11,13,16H,5-8,12H2,1-4H3,(H,23,24)(H,25,27).
What are the key properties of 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide?
2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).