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

C19H26F3N3O4S — CID 155843533

IUPAC9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(CC4CC4)CC3)OCC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-18-15(11-23-13)9-20-12-17(22-10-16(20)21)4-6-19(7-5-17)8-14-2-3-14;3-2(4,5)1(6)7/h11,14H,2-10,12H2,1H3;(H,6,7)
InChIKeyIOCDSBFXQFWLII-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.69
Rot. Bonds4

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

9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155843533) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155843533
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Name9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(CC4CC4)CC3)OCC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c1-13-18-15(11-23-13)9-20-12-17(22-10-16(20)21)4-6-19(7-5-17)8-14-2-3-14;3-2(4,5)1(6)7/h11,14H,2-10,12H2,1H3;(H,6,7)
InChIKeyIOCDSBFXQFWLII-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(Cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743645
5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743664
9-(Cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743644
5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743663
5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744211
Tert-butyl-2,2-difluoro-4-(2-isopropylthiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 57989035
(2-Ethylthiazol-4-yl)(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone trifluoroacetate
CID 66964094
(2-Methylthiazol-4-yl)(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone trifluoroacetate
CID 66964121
(2-Isopropylthiazol-4-yl)(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone trifluoroacetate
CID 66964182
2,2-Difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 67291965
1-Oxa-4,9-diazaspiro[5.5]undecan-4-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 87342677
(1-Fluorocyclopropyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131688967

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155843533) is 9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(CC4CC4)CC3)OCC2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is IOCDSBFXQFWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c1-13-18-15(11-23-13)9-20-12-17(22-10-16(20)21)4-6-19(7-5-17)8-14-2-3-14;3-2(4,5)1(6)7/h11,14H,2-10,12H2,1H3;(H,6,7).
What are the key properties of 9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).