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

C21H26F3N3O4S2 — CID 118743642

IUPAC5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)COC3(CCN(Cc4ccsc4)CC3)C2C)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2S2.C2HF3O2/c1-14-19(4-6-21(7-5-19)9-16-3-8-25-12-16)24-11-18(23)22(14)10-17-13-26-15(2)20-17;3-2(4,5)1(6)7/h3,8,12-14H,4-7,9-11H2,1-2H3;(H,6,7)
InChIKeyFTFKEMZFEXMKDH-UHFFFAOYSA-N
MW505.58 g/mol
LogP3.93
Rot. Bonds4

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

5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743642) has the molecular formula C21H26F3N3O4S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743642
Molecular FormulaC21H26F3N3O4S2
Molecular Weight505.58 g/mol
Exact Mass505.13
IUPAC Name5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)COC3(CCN(Cc4ccsc4)CC3)C2C)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2S2.C2HF3O2/c1-14-19(4-6-21(7-5-19)9-16-3-8-25-12-16)24-11-18(23)22(14)10-17-13-26-15(2)20-17;3-2(4,5)1(6)7/h3,8,12-14H,4-7,9-11H2,1-2H3;(H,6,7)
InChIKeyFTFKEMZFEXMKDH-UHFFFAOYSA-N
XLogP3.93
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743643
[4-(1,3-Thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824678
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155825436
5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155838700
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155846165
5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155847872
4-(1,3-Thiazol-2-ylmethyl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155849978
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
(5R)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384806
(5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384807
(5R)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384810
(5S)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384811

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743642) is 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)COC3(CCN(Cc4ccsc4)CC3)C2C)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is FTFKEMZFEXMKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2.C2HF3O2/c1-14-19(4-6-21(7-5-19)9-16-3-8-25-12-16)24-11-18(23)22(14)10-17-13-26-15(2)20-17;3-2(4,5)1(6)7/h3,8,12-14H,4-7,9-11H2,1-2H3;(H,6,7).
What are the key properties of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 505.58 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).