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

C23H32N4O6S — CID 156549691

IUPACN-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(Nc2nc(C(=O)NS(=O)(=O)N3CCOC(COCC4CCC4)CC3)co2)c1
InChIInChI=1S/C23H32N4O6S/c1-16-6-7-17(2)20(12-16)24-23-25-21(15-33-23)22(28)26-34(29,30)27-9-8-19(32-11-10-27)14-31-13-18-4-3-5-18/h6-7,12,15,18-19H,3-5,8-11,13-14H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyQYNRUGCODMBQNY-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.92
Rot. Bonds9

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

N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide (PubChem CID 156549691) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide
PubChem CID156549691
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC NameN-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(Nc2nc(C(=O)NS(=O)(=O)N3CCOC(COCC4CCC4)CC3)co2)c1
InChIInChI=1S/C23H32N4O6S/c1-16-6-7-17(2)20(12-16)24-23-25-21(15-33-23)22(28)26-34(29,30)27-9-8-19(32-11-10-27)14-31-13-18-4-3-5-18/h6-7,12,15,18-19H,3-5,8-11,13-14H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyQYNRUGCODMBQNY-UHFFFAOYSA-N
XLogP2.92
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide (CID 156549691) is N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide is Cc1ccc(C)c(Nc2nc(C(=O)NS(=O)(=O)N3CCOC(COCC4CCC4)CC3)co2)c1.
What is the InChIKey of N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide?
The InChIKey is QYNRUGCODMBQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-16-6-7-17(2)20(12-16)24-23-25-21(15-33-23)22(28)26-34(29,30)27-9-8-19(32-11-10-27)14-31-13-18-4-3-5-18/h6-7,12,15,18-19H,3-5,8-11,13-14H2,1-2H3,(H,24,25)(H,26,28).
What are the key properties of N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide?
N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(cyclobutylmethoxymethyl)-1,4-oxazepan-4-yl]sulfonyl]-2-(2,5-dimethylanilino)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).