methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate

C23H29N3O5S — CID 3705753

IUPACmethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1)C(C)C
InChIInChI=1S/C23H29N3O5S/c1-14(2)20(22(27)29-3)25-23(28)26-8-6-15(7-9-26)21-24-17(13-32-21)16-4-5-18-19(12-16)31-11-10-30-18/h4-5,12-15,20H,6-11H2,1-3H3,(H,25,28)
InChIKeyJVVFXVTYCLURNJ-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.67
Rot. Bonds5

About methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate

methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 3705753) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate
PubChem CID3705753
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Namemethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1)C(C)C
InChIInChI=1S/C23H29N3O5S/c1-14(2)20(22(27)29-3)25-23(28)26-8-6-15(7-9-26)21-24-17(13-32-21)16-4-5-18-19(12-16)31-11-10-30-18/h4-5,12-15,20H,6-11H2,1-3H3,(H,25,28)
InChIKeyJVVFXVTYCLURNJ-UHFFFAOYSA-N
XLogP3.67
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate 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

ethyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 4596779
methyl 3-methyl-2-[[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]butanoate
CID 4658166
[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-1H-pyrrol-3-yl]methanone
CID 154549481
[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]methanone
CID 3833951
N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
CID 3715311
3-(4-chlorophenyl)sulfonyl-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 3860145
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3595042
N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55336811
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3839677
3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 5160766
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 5079800
N-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 53016871

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate (CID 3705753) is methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1)C(C)C.
What is the InChIKey of methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is JVVFXVTYCLURNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-14(2)20(22(27)29-3)25-23(28)26-8-6-15(7-9-26)21-24-17(13-32-21)16-4-5-18-19(12-16)31-11-10-30-18/h4-5,12-15,20H,6-11H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 459.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3705753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).