(4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide

C23H22N4O6S — CID 170754144

IUPAC(4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4CNC[C@@]45OCS5(=O)=O)cc3)cc21
InChIInChI=1S/C23H22N4O6S/c1-27-19-9-16(6-7-20(19)33-22(27)29)15-4-2-14(3-5-15)8-17(10-24)26-21(28)18-11-25-12-23(18)32-13-34(23,30)31/h2-7,9,17-18,25H,8,11-13H2,1H3,(H,26,28)/t17-,18+,23-/m0/s1
InChIKeyLCPKEZYKYSOYAS-IXFSTUDKSA-N
MW482.52 g/mol
LogP0.67
Rot. Bonds5

About (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide

(4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide (PubChem CID 170754144) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide
PubChem CID170754144
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name(4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4CNC[C@@]45OCS5(=O)=O)cc3)cc21
InChIInChI=1S/C23H22N4O6S/c1-27-19-9-16(6-7-20(19)33-22(27)29)15-4-2-14(3-5-15)8-17(10-24)26-21(28)18-11-25-12-23(18)32-13-34(23,30)31/h2-7,9,17-18,25H,8,11-13H2,1H3,(H,26,28)/t17-,18+,23-/m0/s1
InChIKeyLCPKEZYKYSOYAS-IXFSTUDKSA-N
XLogP0.67
TPSA143.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide (CID 170754144) is (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4CNC[C@@]45OCS5(=O)=O)cc3)cc21.
What is the InChIKey of (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide?
The InChIKey is LCPKEZYKYSOYAS-IXFSTUDKSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-27-19-9-16(6-7-20(19)33-22(27)29)15-4-2-14(3-5-15)8-17(10-24)26-21(28)18-11-25-12-23(18)32-13-34(23,30)31/h2-7,9,17-18,25H,8,11-13H2,1H3,(H,26,28)/t17-,18+,23-/m0/s1.
What are the key properties of (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide?
(4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-3,3-dioxo-1-oxa-3λ6-thia-7-azaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 170754144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).