(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O6S — CID 127021509

IUPAC(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-13-3-2-4-14(20-13)12-23-16-6-5-15-18(16)22-9-8-21(15)11-17-19-7-10-24-17;2*3-2(4,5)1(6)7/h2-4,7,10,15-16,18H,5-6,8-9,11-12H2,1H3;2*(H,6,7)/t15-,16+,18+;;/m0../s1
InChIKeyZCAZXJCZEBDPKQ-QTIQBVCTSA-N
MW573.51 g/mol
LogP4.06
Rot. Bonds5

About (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021509) has the molecular formula C22H25F6N3O6S and a molecular weight of 573.51 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021509
Molecular FormulaC22H25F6N3O6S
Molecular Weight573.51 g/mol
Exact Mass573.14
IUPAC Name(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-13-3-2-4-14(20-13)12-23-16-6-5-15-18(16)22-9-8-21(15)11-17-19-7-10-24-17;2*3-2(4,5)1(6)7/h2-4,7,10,15-16,18H,5-6,8-9,11-12H2,1H3;2*(H,6,7)/t15-,16+,18+;;/m0../s1
InChIKeyZCAZXJCZEBDPKQ-QTIQBVCTSA-N
XLogP4.06
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127021509) is (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CO[C@@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZCAZXJCZEBDPKQ-QTIQBVCTSA-N. The full InChI is InChI=1S/C18H23N3O2S.2C2HF3O2/c1-13-3-2-4-14(20-13)12-23-16-6-5-15-18(16)22-9-8-21(15)11-17-19-7-10-24-17;2*3-2(4,5)1(6)7/h2-4,7,10,15-16,18H,5-6,8-9,11-12H2,1H3;2*(H,6,7)/t15-,16+,18+;;/m0../s1.
What are the key properties of (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-[(6-methyl-2-pyridinyl)methoxy]-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).