(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

C22H27N5O3S — CID 171624392

IUPAC(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCSc1ncc2c(n1)N(c1cccc(N3C(=O)OC[C@@H]3C)n1)[C@@H]1CC(C)(C)OC[C@]21C
InChIInChI=1S/C22H27N5O3S/c1-13-11-29-20(28)26(13)16-7-6-8-17(24-16)27-15-9-21(2,3)30-12-22(15,4)14-10-23-19(31-5)25-18(14)27/h6-8,10,13,15H,9,11-12H2,1-5H3/t13-,15+,22+/m0/s1
InChIKeyOMYKKRLIEPHGOE-ZIACGZRISA-N
MW441.56 g/mol
LogP3.92
Rot. Bonds3

About (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 171624392) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID171624392
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCSc1ncc2c(n1)N(c1cccc(N3C(=O)OC[C@@H]3C)n1)[C@@H]1CC(C)(C)OC[C@]21C
InChIInChI=1S/C22H27N5O3S/c1-13-11-29-20(28)26(13)16-7-6-8-17(24-16)27-15-9-21(2,3)30-12-22(15,4)14-10-23-19(31-5)25-18(14)27/h6-8,10,13,15H,9,11-12H2,1-5H3/t13-,15+,22+/m0/s1
InChIKeyOMYKKRLIEPHGOE-ZIACGZRISA-N
XLogP3.92
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (CID 171624392) is (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is CSc1ncc2c(n1)N(c1cccc(N3C(=O)OC[C@@H]3C)n1)[C@@H]1CC(C)(C)OC[C@]21C.
What is the InChIKey of (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is OMYKKRLIEPHGOE-ZIACGZRISA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-13-11-29-20(28)26(13)16-7-6-8-17(24-16)27-15-9-21(2,3)30-12-22(15,4)14-10-23-19(31-5)25-18(14)27/h6-8,10,13,15H,9,11-12H2,1-5H3/t13-,15+,22+/m0/s1.
What are the key properties of (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
(4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 441.56 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3-[6-[(1R,9R)-1,11,11-trimethyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 171624392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).