1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O5S — CID 155862767

IUPAC1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)COCCN3CC2CC2)n1
InChIInChI=1S/C16H25N3OS.2C2HF3O2/c1-2-14(1)11-19-8-9-20-13-16(19)3-6-18(7-4-16)12-15-17-5-10-21-15;2*3-2(4,5)1(6)7/h5,10,14H,1-4,6-9,11-13H2;2*(H,6,7)
InChIKeyHGJGQQAABOKVMF-UHFFFAOYSA-N
MW535.51 g/mol
LogP3.49
Rot. Bonds4

About 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862767) has the molecular formula C20H27F6N3O5S and a molecular weight of 535.51 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155862767
Molecular FormulaC20H27F6N3O5S
Molecular Weight535.51 g/mol
Exact Mass535.16
IUPAC Name1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)COCCN3CC2CC2)n1
InChIInChI=1S/C16H25N3OS.2C2HF3O2/c1-2-14(1)11-19-8-9-20-13-16(19)3-6-18(7-4-16)12-15-17-5-10-21-15;2*3-2(4,5)1(6)7/h5,10,14H,1-4,6-9,11-13H2;2*(H,6,7)
InChIKeyHGJGQQAABOKVMF-UHFFFAOYSA-N
XLogP3.49
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155862767) is 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCC3(CC2)COCCN3CC2CC2)n1.
What is the InChIKey of 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HGJGQQAABOKVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.2C2HF3O2/c1-2-14(1)11-19-8-9-20-13-16(19)3-6-18(7-4-16)12-15-17-5-10-21-15;2*3-2(4,5)1(6)7/h5,10,14H,1-4,6-9,11-13H2;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).