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

C18H20F3N3O4S2 — CID 155865382

IUPAC9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-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)CN1c1ccsc1
InChIInChI=1S/C16H19N3O2S2.C2HF3O2/c20-15-10-21-16(12-19(15)13-1-7-22-11-13)2-5-18(6-3-16)9-14-17-4-8-23-14;3-2(4,5)1(6)7/h1,4,7-8,11H,2-3,5-6,9-10,12H2;(H,6,7)
InChIKeyDLUXXHCKKYGKQI-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.24
Rot. Bonds3

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

9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155865382) has the molecular formula C18H20F3N3O4S2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155865382
Molecular FormulaC18H20F3N3O4S2
Molecular Weight463.50 g/mol
Exact Mass463.08
IUPAC Name9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-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)CN1c1ccsc1
InChIInChI=1S/C16H19N3O2S2.C2HF3O2/c20-15-10-21-16(12-19(15)13-1-7-22-11-13)2-5-18(6-3-16)9-14-17-4-8-23-14;3-2(4,5)1(6)7/h1,4,7-8,11H,2-3,5-6,9-10,12H2;(H,6,7)
InChIKeyDLUXXHCKKYGKQI-UHFFFAOYSA-N
XLogP3.24
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155865382) is 9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-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)CN1c1ccsc1.
What is the InChIKey of 9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is DLUXXHCKKYGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2.C2HF3O2/c20-15-10-21-16(12-19(15)13-1-7-22-11-13)2-5-18(6-3-16)9-14-17-4-8-23-14;3-2(4,5)1(6)7/h1,4,7-8,11H,2-3,5-6,9-10,12H2;(H,6,7).
What are the key properties of 9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.50 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-thiazol-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).