2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide

C18H28N6O5S — CID 156549538

IUPAC2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)c1nn(C(C)C)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIInChI=1S/C18H28N6O5S/c1-12(2)16-14(10-24(21-16)13(3)4)19-18-20-15(11-29-18)17(25)22-30(26,27)23-6-5-8-28-9-7-23/h10-13H,5-9H2,1-4H3,(H,19,20)(H,22,25)
InChIKeyUEQUFSUZGYQJBR-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.02
Rot. Bonds7

About 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide

2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide (PubChem CID 156549538) has the molecular formula C18H28N6O5S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
PubChem CID156549538
Molecular FormulaC18H28N6O5S
Molecular Weight440.53 g/mol
Exact Mass440.18
IUPAC Name2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)c1nn(C(C)C)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1
InChIInChI=1S/C18H28N6O5S/c1-12(2)16-14(10-24(21-16)13(3)4)19-18-20-15(11-29-18)17(25)22-30(26,27)23-6-5-8-28-9-7-23/h10-13H,5-9H2,1-4H3,(H,19,20)(H,22,25)
InChIKeyUEQUFSUZGYQJBR-UHFFFAOYSA-N
XLogP2.02
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3-cyclopropyl-1-propan-2-ylpyrazol-4-yl)amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549646
2-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 170442219
N-[[4-(2,2-dimethylpropylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]-2-[[1,3-di(propan-2-yl)pyrazol-4-yl]methylamino]-1,3-oxazole-4-carboxamide
CID 156549860
2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549487
N-morpholin-4-ylsulfonyl-2-[2-propan-2-yl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549831
2-amino-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549733
2-(2,5-dimethylanilino)-N-pyrrolidin-1-ylsulfonyl-1,3-oxazole-4-carboxamide
CID 156549878
2-(4-fluoro-2-methyl-5-propan-2-ylanilino)-N-[(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549554
2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445663
2-(2,5-dimethylanilino)-N-[[4-(dimethylsulfamoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445813
2-(4-fluoro-2,5-dimethylanilino)-N-[[7-(propan-2-ylsulfonylmethyl)-1,4-oxazepan-4-yl]sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549000
2-(2,5-dimethylanilino)-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549002

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide (CID 156549538) is 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide is CC(C)c1nn(C(C)C)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCOCC2)co1.
What is the InChIKey of 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
The InChIKey is UEQUFSUZGYQJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5S/c1-12(2)16-14(10-24(21-16)13(3)4)19-18-20-15(11-29-18)17(25)22-30(26,27)23-6-5-8-28-9-7-23/h10-13H,5-9H2,1-4H3,(H,19,20)(H,22,25).
What are the key properties of 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide?
2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-di(propan-2-yl)pyrazol-4-yl]amino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).