(4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H29F3N2O4S — CID 127021953

IUPAC(4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@H]2CCC[C@@]23CN(C(C)C)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O2S.C2HF3O2/c1-13(2)19-7-8-21-17(12-19)6-4-5-15(17)9-20-10-16-11-22-14(3)18-16;3-2(4,5)1(6)7/h11,13,15H,4-10,12H2,1-3H3;(H,6,7)/t15-,17-;/m1./s1
InChIKeyNUTDNKBZDBVZPS-SSPJITILSA-N
MW438.51 g/mol
LogP3.88
Rot. Bonds5

About (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 127021953) has the molecular formula C19H29F3N2O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID127021953
Molecular FormulaC19H29F3N2O4S
Molecular Weight438.51 g/mol
Exact Mass438.18
IUPAC Name(4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@H]2CCC[C@@]23CN(C(C)C)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O2S.C2HF3O2/c1-13(2)19-7-8-21-17(12-19)6-4-5-15(17)9-20-10-16-11-22-14(3)18-16;3-2(4,5)1(6)7/h11,13,15H,4-10,12H2,1-3H3;(H,6,7)/t15-,17-;/m1./s1
InChIKeyNUTDNKBZDBVZPS-SSPJITILSA-N
XLogP3.88
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 127021953) is (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1nc(COC[C@H]2CCC[C@@]23CN(C(C)C)CCO3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is NUTDNKBZDBVZPS-SSPJITILSA-N. The full InChI is InChI=1S/C17H28N2O2S.C2HF3O2/c1-13(2)19-7-8-21-17(12-19)6-4-5-15(17)9-20-10-16-11-22-14(3)18-16;3-2(4,5)1(6)7/h11,13,15H,4-10,12H2,1-3H3;(H,6,7)/t15-,17-;/m1./s1.
What are the key properties of (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 438.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-9-propan-2-yl-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).