(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O5S — CID 155861937

IUPAC(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CC[C@]2(CCC[C@@H](CN3CCCC3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-15-17(23-14-19-15)12-21-10-7-18(13-21)6-4-5-16(22-18)11-20-8-2-3-9-20;2*3-2(4,5)1(6)7/h14,16H,2-13H2,1H3;2*(H,6,7)/t16-,18+;;/m0../s1
InChIKeySMDULBGQBXFFML-XCRQGQIYSA-N
MW563.56 g/mol
LogP4.33
Rot. Bonds4

About (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861937) has the molecular formula C22H31F6N3O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155861937
Molecular FormulaC22H31F6N3O5S
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Name(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CC[C@]2(CCC[C@@H](CN3CCCC3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-15-17(23-14-19-15)12-21-10-7-18(13-21)6-4-5-16(22-18)11-20-8-2-3-9-20;2*3-2(4,5)1(6)7/h14,16H,2-13H2,1H3;2*(H,6,7)/t16-,18+;;/m0../s1
InChIKeySMDULBGQBXFFML-XCRQGQIYSA-N
XLogP4.33
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3R,3aS,7aR)-3-methoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022837
(3S,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127021768
(3S,3aS,7aR)-3-(2-methylpropoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127022391
(3R,3aS,7aR)-3-ethoxy-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022665
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127023477
(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155825545
1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155825891
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155828382
N-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830034
4-(2-Methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831757
1-[[(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155831780
3-Methoxy-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155833519

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155861937) is (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CC[C@]2(CCC[C@@H](CN3CCCC3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SMDULBGQBXFFML-XCRQGQIYSA-N. The full InChI is InChI=1S/C18H29N3OS.2C2HF3O2/c1-15-17(23-14-19-15)12-21-10-7-18(13-21)6-4-5-16(22-18)11-20-8-2-3-9-20;2*3-2(4,5)1(6)7/h14,16H,2-13H2,1H3;2*(H,6,7)/t16-,18+;;/m0../s1.
What are the key properties of (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.56 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).