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

C19H22F3N3O3S2 — CID 155829092

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(Cc4cccs4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.C2HF3O2/c1-13-18-14(10-23-13)8-20-12-17(7-16(20)21)4-5-19(11-17)9-15-3-2-6-22-15;3-2(4,5)1(6)7/h2-3,6,10H,4-5,7-9,11-12H2,1H3;(H,6,7)
InChIKeyRCDWJFDLUPJLER-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.77
Rot. Bonds4

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155829092) has the molecular formula C19H22F3N3O3S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155829092
Molecular FormulaC19H22F3N3O3S2
Molecular Weight461.53 g/mol
Exact Mass461.11
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(Cc4cccs4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3OS2.C2HF3O2/c1-13-18-14(10-23-13)8-20-12-17(7-16(20)21)4-5-19(11-17)9-15-3-2-6-22-15;3-2(4,5)1(6)7/h2-3,6,10H,4-5,7-9,11-12H2,1H3;(H,6,7)
InChIKeyRCDWJFDLUPJLER-UHFFFAOYSA-N
XLogP3.77
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.77
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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155829092) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(Cc4cccs4)C3)CC2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is RCDWJFDLUPJLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2.C2HF3O2/c1-13-18-14(10-23-13)8-20-12-17(7-16(20)21)4-5-19(11-17)9-15-3-2-6-22-15;3-2(4,5)1(6)7/h2-3,6,10H,4-5,7-9,11-12H2,1H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 461.53 g/mol, XLogP of 3.77, 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-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).