(6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine

C24H26ClFN6O2S — CID 134301597

IUPAC(6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine
SMILESCN=[S@]1(=O)CC[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(N)C12CCCC2
InChIInChI=1S/C24H26ClFN6O2S/c1-23(9-10-35(33,28-2)24(22(27)31-23)7-3-4-8-24)17-11-15(5-6-18(17)26)20-12-19(32-34-20)21-29-13-16(25)14-30-21/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,27,31)/t23-,35-/m0/s1
InChIKeyUZOUWWRTSJEQQW-NMRUTFGKSA-N
MW517.03 g/mol
LogP4.98
Rot. Bonds3

About (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine

(6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine (PubChem CID 134301597) has the molecular formula C24H26ClFN6O2S and a molecular weight of 517.03 g/mol. Its IUPAC name is (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine.

Molecular Properties

Compound Name(6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine
PubChem CID134301597
Molecular FormulaC24H26ClFN6O2S
Molecular Weight517.03 g/mol
Exact Mass516.15
IUPAC Name(6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine
SMILESCN=[S@]1(=O)CC[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(N)C12CCCC2
InChIInChI=1S/C24H26ClFN6O2S/c1-23(9-10-35(33,28-2)24(22(27)31-23)7-3-4-8-24)17-11-15(5-6-18(17)26)20-12-19(32-34-20)21-29-13-16(25)14-30-21/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,27,31)/t23-,35-/m0/s1
InChIKeyUZOUWWRTSJEQQW-NMRUTFGKSA-N
XLogP4.98
TPSA119.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine?
The IUPAC name of (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine (CID 134301597) is (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine.
What is the SMILES notation for (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine?
The canonical SMILES for (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine is CN=[S@]1(=O)CC[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(N)C12CCCC2.
What is the InChIKey of (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine?
The InChIKey is UZOUWWRTSJEQQW-NMRUTFGKSA-N. The full InChI is InChI=1S/C24H26ClFN6O2S/c1-23(9-10-35(33,28-2)24(22(27)31-23)7-3-4-8-24)17-11-15(5-6-18(17)26)20-12-19(32-34-20)21-29-13-16(25)14-30-21/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,27,31)/t23-,35-/m0/s1.
What are the key properties of (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine?
(6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine has a molecular weight of 517.03 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-9-methyl-6-methylimino-6-oxo-6λ6-thia-10-azaspiro[4.6]undec-10-en-11-amine is sourced from PubChem (CID 134301597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).