1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C21H25F3N4O4S2 — CID 155830466

IUPAC1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCN(C)C3(CCN(C(=O)c4ccsc4)CC3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2S2.C2HF3O2/c1-14-20-16(13-27-14)11-23-9-8-21(2)19(18(23)25)4-6-22(7-5-19)17(24)15-3-10-26-12-15;3-2(4,5)1(6)7/h3,10,12-13H,4-9,11H2,1-2H3;(H,6,7)
InChIKeyCPBVNURYCRTYMB-UHFFFAOYSA-N
MW518.58 g/mol
LogP3.10
Rot. Bonds3

About 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155830466) has the molecular formula C21H25F3N4O4S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID155830466
Molecular FormulaC21H25F3N4O4S2
Molecular Weight518.58 g/mol
Exact Mass518.13
IUPAC Name1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCN(C)C3(CCN(C(=O)c4ccsc4)CC3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2S2.C2HF3O2/c1-14-20-16(13-27-14)11-23-9-8-21(2)19(18(23)25)4-6-22(7-5-19)17(24)15-3-10-26-12-15;3-2(4,5)1(6)7/h3,10,12-13H,4-9,11H2,1-2H3;(H,6,7)
InChIKeyCPBVNURYCRTYMB-UHFFFAOYSA-N
XLogP3.10
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-Thiazol-4-yl-[8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155828522
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833791
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155842182
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
1,3-Thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849345
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155858261
Piperidin-1-yl-[1-(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methanone
CID 51238680
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373368
1-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398738
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495850
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 131680129
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131680511

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155830466) is 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCN(C)C3(CCN(C(=O)c4ccsc4)CC3)C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is CPBVNURYCRTYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2.C2HF3O2/c1-14-20-16(13-27-14)11-23-9-8-21(2)19(18(23)25)4-6-22(7-5-19)17(24)15-3-10-26-12-15;3-2(4,5)1(6)7/h3,10,12-13H,4-9,11H2,1-2H3;(H,6,7).
What are the key properties of 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 518.58 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).