5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide

C23H22ClN3O7S — CID 123895432

IUPAC5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1OC(=O)N2c3ccc(N4CCC5(CC4=O)OCCO5)cc3OCC12)c1ccc(Cl)s1
InChIInChI=1S/C23H22ClN3O7S/c24-19-4-3-18(35-19)21(29)25-11-17-15-12-31-16-9-13(1-2-14(16)27(15)22(30)34-17)26-6-5-23(10-20(26)28)32-7-8-33-23/h1-4,9,15,17H,5-8,10-12H2,(H,25,29)
InChIKeyIGAZWRWNXXICNC-UHFFFAOYSA-N
MW519.96 g/mol
LogP2.79
Rot. Bonds4

About 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 123895432) has the molecular formula C23H22ClN3O7S and a molecular weight of 519.96 g/mol. Its IUPAC name is 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide
PubChem CID123895432
Molecular FormulaC23H22ClN3O7S
Molecular Weight519.96 g/mol
Exact Mass519.09
IUPAC Name5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCC1OC(=O)N2c3ccc(N4CCC5(CC4=O)OCCO5)cc3OCC12)c1ccc(Cl)s1
InChIInChI=1S/C23H22ClN3O7S/c24-19-4-3-18(35-19)21(29)25-11-17-15-12-31-16-9-13(1-2-14(16)27(15)22(30)34-17)26-6-5-23(10-20(26)28)32-7-8-33-23/h1-4,9,15,17H,5-8,10-12H2,(H,25,29)
InChIKeyIGAZWRWNXXICNC-UHFFFAOYSA-N
XLogP2.79
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide (CID 123895432) is 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide is O=C(NCC1OC(=O)N2c3ccc(N4CCC5(CC4=O)OCCO5)cc3OCC12)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is IGAZWRWNXXICNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O7S/c24-19-4-3-18(35-19)21(29)25-11-17-15-12-31-16-9-13(1-2-14(16)27(15)22(30)34-17)26-6-5-23(10-20(26)28)32-7-8-33-23/h1-4,9,15,17H,5-8,10-12H2,(H,25,29).
What are the key properties of 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 519.96 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 123895432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).