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

C19H26F3N3O4S — CID 118744209

IUPAC4-(cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC1N(CC2CC2)C(=O)COC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-17(22-12-16(21)20(13)10-14-2-3-14)4-7-19(8-5-17)11-15-18-6-9-23-15;3-2(4,5)1(6)7/h6,9,13-14H,2-5,7-8,10-12H2,1H3;(H,6,7)
InChIKeyGKBFJFAJTWJTKK-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.77
Rot. Bonds4

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

4-(cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744209) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-5-methyl-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-(cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744209
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name4-(cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC1N(CC2CC2)C(=O)COC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-17(22-12-16(21)20(13)10-14-2-3-14)4-7-19(8-5-17)11-15-18-6-9-23-15;3-2(4,5)1(6)7/h6,9,13-14H,2-5,7-8,10-12H2,1H3;(H,6,7)
InChIKeyGKBFJFAJTWJTKK-UHFFFAOYSA-N
XLogP2.77
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-5-methyl-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-(cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118744209) is 4-(cyclopropylmethyl)-5-methyl-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-(cyclopropylmethyl)-5-methyl-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-(cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is CC1N(CC2CC2)C(=O)COC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is GKBFJFAJTWJTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-13-17(22-12-16(21)20(13)10-14-2-3-14)4-7-19(8-5-17)11-15-18-6-9-23-15;3-2(4,5)1(6)7/h6,9,13-14H,2-5,7-8,10-12H2,1H3;(H,6,7).
What are the key properties of 4-(cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
4-(cyclopropylmethyl)-5-methyl-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 449.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-5-methyl-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 118744209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).