[2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C21H29F3N2O4S — CID 118744153

IUPAC[2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2S.C2HF3O2/c1-15-4-5-16(24-15)12-20-13-17(18(22)21-8-2-3-9-21)19(14-20)6-10-23-11-7-19;3-2(4,5)1(6)7/h4-5,17H,2-3,6-14H2,1H3;(H,6,7)
InChIKeyBMZGTCZNLVQXDF-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.54
Rot. Bonds3

About [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744153) has the molecular formula C21H29F3N2O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118744153
Molecular FormulaC21H29F3N2O4S
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC Name[2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2S.C2HF3O2/c1-15-4-5-16(24-15)12-20-13-17(18(22)21-8-2-3-9-21)19(14-20)6-10-23-11-7-19;3-2(4,5)1(6)7/h4-5,17H,2-3,6-14H2,1H3;(H,6,7)
InChIKeyBMZGTCZNLVQXDF-UHFFFAOYSA-N
XLogP3.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrrolidin-1-yl-[2-(thiophene-2-carbonyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
CID 118739448
[2-(3-Methylthiophene-2-carbonyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 118739618
N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118743575
2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118743581
[2-[(5-Methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 118744154
N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743518
N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743574
2-[(5-methylthiophen-2-yl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743580
ethyl (3aS,8aR)-2-acetyl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021278
(3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 127022892
ethyl (3aR,8aR)-2-(2-methylpropyl)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155823951
2-[(3aS,6aR)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155824366

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 118744153) is [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BMZGTCZNLVQXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S.C2HF3O2/c1-15-4-5-16(24-15)12-20-13-17(18(22)21-8-2-3-9-21)19(14-20)6-10-23-11-7-19;3-2(4,5)1(6)7/h4-5,17H,2-3,6-14H2,1H3;(H,6,7).
What are the key properties of [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.53 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).