9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)

C18H23F6N3O5S — CID 155832993

IUPAC9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC3COCC(C2)N3CC2CC2)n1
InChIInChI=1S/C14H21N3OS.2C2HF3O2/c1-2-11(1)5-17-12-6-16(7-13(17)10-18-9-12)8-14-15-3-4-19-14;2*3-2(4,5)1(6)7/h3-4,11-13H,1-2,5-10H2;2*(H,6,7)
InChIKeyMKTJHYJCDLKGFC-UHFFFAOYSA-N
MW507.45 g/mol
LogP2.70
Rot. Bonds4

About 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)

9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832993) has the molecular formula C18H23F6N3O5S and a molecular weight of 507.45 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832993
Molecular FormulaC18H23F6N3O5S
Molecular Weight507.45 g/mol
Exact Mass507.13
IUPAC Name9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC3COCC(C2)N3CC2CC2)n1
InChIInChI=1S/C14H21N3OS.2C2HF3O2/c1-2-11(1)5-17-12-6-16(7-13(17)10-18-9-12)8-14-15-3-4-19-14;2*3-2(4,5)1(6)7/h3-4,11-13H,1-2,5-10H2;2*(H,6,7)
InChIKeyMKTJHYJCDLKGFC-UHFFFAOYSA-N
XLogP2.70
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155832993) is 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC3COCC(C2)N3CC2CC2)n1.
What is the InChIKey of 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MKTJHYJCDLKGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS.2C2HF3O2/c1-2-11(1)5-17-12-6-16(7-13(17)10-18-9-12)8-14-15-3-4-19-14;2*3-2(4,5)1(6)7/h3-4,11-13H,1-2,5-10H2;2*(H,6,7).
What are the key properties of 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 507.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).