2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C20H24F3N3O3S2 — CID 155824780

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3OS2.C2HF3O2/c1-13-3-4-16(24-13)9-20-6-5-18(11-20)7-17(22)21(12-18)8-15-10-23-14(2)19-15;3-2(4,5)1(6)7/h3-4,10H,5-9,11-12H2,1-2H3;(H,6,7)
InChIKeyNKIBHSZDDSLBEP-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.08
Rot. Bonds4

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155824780) has the molecular formula C20H24F3N3O3S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155824780
Molecular FormulaC20H24F3N3O3S2
Molecular Weight475.56 g/mol
Exact Mass475.12
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3OS2.C2HF3O2/c1-13-3-4-16(24-13)9-20-6-5-18(11-20)7-17(22)21(12-18)8-15-10-23-14(2)19-15;3-2(4,5)1(6)7/h3-4,10H,5-9,11-12H2,1-2H3;(H,6,7)
InChIKeyNKIBHSZDDSLBEP-UHFFFAOYSA-N
XLogP4.08
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155824780) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC(=O)N(Cc4csc(C)n4)C3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is NKIBHSZDDSLBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2.C2HF3O2/c1-13-3-4-16(24-13)9-20-6-5-18(11-20)7-17(22)21(12-18)8-15-10-23-14(2)19-15;3-2(4,5)1(6)7/h3-4,10H,5-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 475.56 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).