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

C20H25F3N4O4S2 — CID 118744211

IUPAC5-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
SMILESCc1nc(CN2C(=O)COC3(CCN(Cc4nccs4)CC3)C2C)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2S2.C2HF3O2/c1-13-18(3-6-21(7-4-18)10-16-19-5-8-25-16)24-11-17(23)22(13)9-15-12-26-14(2)20-15;3-2(4,5)1(6)7/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3;(H,6,7)
InChIKeyBPDHRQJOXWNYGT-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.32
Rot. Bonds4

About 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

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 (PubChem CID 118744211) has the molecular formula C20H25F3N4O4S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID118744211
Molecular FormulaC20H25F3N4O4S2
Molecular Weight506.57 g/mol
Exact Mass506.13
IUPAC Name5-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
SMILESCc1nc(CN2C(=O)COC3(CCN(Cc4nccs4)CC3)C2C)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2S2.C2HF3O2/c1-13-18(3-6-21(7-4-18)10-16-19-5-8-25-16)24-11-17(23)22(13)9-15-12-26-14(2)20-15;3-2(4,5)1(6)7/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3;(H,6,7)
InChIKeyBPDHRQJOXWNYGT-UHFFFAOYSA-N
XLogP3.32
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
CID 118744212
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
4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743672
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
4-Methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155825744
2-Methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155828507
9-Ethyl-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 155836446
4-Prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841046
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
9-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 155843534
5-Methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155849136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CN2C(=O)COC3(CCN(Cc4nccs4)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-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is BPDHRQJOXWNYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2.C2HF3O2/c1-13-18(3-6-21(7-4-18)10-16-19-5-8-25-16)24-11-17(23)22(13)9-15-12-26-14(2)20-15;3-2(4,5)1(6)7/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3;(H,6,7).
What are the key properties of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-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-(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 506.57 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118744211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).