1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O5S — CID 118746772

IUPAC1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)C2)N1CC1CC1
InChIInChI=1S/C16H23N3OS.2C2HF3O2/c20-15-4-6-16(19(15)10-13-2-3-13)5-1-8-18(12-16)11-14-17-7-9-21-14;2*3-2(4,5)1(6)7/h7,9,13H,1-6,8,10-12H2;2*(H,6,7)
InChIKeyLWJSBRMSACDJFK-UHFFFAOYSA-N
MW533.49 g/mol
LogP3.78
Rot. Bonds4

About 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746772) has the molecular formula C20H25F6N3O5S and a molecular weight of 533.49 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746772
Molecular FormulaC20H25F6N3O5S
Molecular Weight533.49 g/mol
Exact Mass533.14
IUPAC Name1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)C2)N1CC1CC1
InChIInChI=1S/C16H23N3OS.2C2HF3O2/c20-15-4-6-16(19(15)10-13-2-3-13)5-1-8-18(12-16)11-14-17-7-9-21-14;2*3-2(4,5)1(6)7/h7,9,13H,1-6,8,10-12H2;2*(H,6,7)
InChIKeyLWJSBRMSACDJFK-UHFFFAOYSA-N
XLogP3.78
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118746772) is 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)C2)N1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LWJSBRMSACDJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.2C2HF3O2/c20-15-4-6-16(19(15)10-13-2-3-13)5-1-8-18(12-16)11-14-17-7-9-21-14;2*3-2(4,5)1(6)7/h7,9,13H,1-6,8,10-12H2;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).