[2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N3O3S2 — CID 118744179

IUPAC[2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3(CCN(C(=O)c4cscn4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c1-12-2-3-13(22-12)6-18-8-16(9-18)4-5-19(10-16)15(20)14-7-21-11-17-14;3-2(4,5)1(6)7/h2-3,7,11H,4-6,8-10H2,1H3;(H,6,7)
InChIKeyBMPHBDUZJDPTFR-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.49
Rot. Bonds3

About [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744179) has the molecular formula C18H20F3N3O3S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118744179
Molecular FormulaC18H20F3N3O3S2
Molecular Weight447.50 g/mol
Exact Mass447.09
IUPAC Name[2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3(CCN(C(=O)c4cscn4)C3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c1-12-2-3-13(22-12)6-18-8-16(9-18)4-5-19(10-16)15(20)14-7-21-11-17-14;3-2(4,5)1(6)7/h2-3,7,11H,4-6,8-10H2,1H3;(H,6,7)
InChIKeyBMPHBDUZJDPTFR-UHFFFAOYSA-N
XLogP3.49
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-Methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone
CID 97369833
1,3-Thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 97369931
1,3-Thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]methanone
CID 97392766
1,3-Thiazol-4-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743680
1,3-Thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745455
1-(2-Thiophen-2-yl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121651614
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 128974460
N-methyl-N-(3-piperidin-1-ylpropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154886933
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
[(5aR,8aS)-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825356
[(3aR,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828416
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

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118744179) is [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC3(CCN(C(=O)c4cscn4)C3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is BMPHBDUZJDPTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2.C2HF3O2/c1-12-2-3-13(22-12)6-18-8-16(9-18)4-5-19(10-16)15(20)14-7-21-11-17-14;3-2(4,5)1(6)7/h2-3,7,11H,4-6,8-10H2,1H3;(H,6,7).
What are the key properties of [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.50 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).