4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C18H20F3N5O4S — CID 155830169

IUPAC4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3nccs3)CC2)CN1c1cncnc1
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-15-10-23-16(11-21(15)13-7-17-12-18-8-13)1-4-20(5-2-16)9-14-19-3-6-24-14;3-2(4,5)1(6)7/h3,6-8,12H,1-2,4-5,9-11H2;(H,6,7)
InChIKeyBAKKTWBLZBUZEG-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.96
Rot. Bonds3

About 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155830169) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155830169
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3nccs3)CC2)CN1c1cncnc1
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c22-15-10-23-16(11-21(15)13-7-17-12-18-8-13)1-4-20(5-2-16)9-14-19-3-6-24-14;3-2(4,5)1(6)7/h3,6-8,12H,1-2,4-5,9-11H2;(H,6,7)
InChIKeyBAKKTWBLZBUZEG-UHFFFAOYSA-N
XLogP1.96
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155830169) is 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3nccs3)CC2)CN1c1cncnc1.
What is the InChIKey of 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is BAKKTWBLZBUZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S.C2HF3O2/c22-15-10-23-16(11-21(15)13-7-17-12-18-8-13)1-4-20(5-2-16)9-14-19-3-6-24-14;3-2(4,5)1(6)7/h3,6-8,12H,1-2,4-5,9-11H2;(H,6,7).
What are the key properties of 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.45 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-5-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).