2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide

C21H27N3O3S — CID 108749829

IUPAC2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)cc1C
InChIInChI=1S/C21H27N3O3S/c1-13(2)9-20(26)24-8-7-17-18(11-24)28-21(22-17)23-19(25)12-27-16-6-5-14(3)15(4)10-16/h5-6,10,13H,7-9,11-12H2,1-4H3,(H,22,23,25)
InChIKeyMCBOFTQPSKNVAP-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.71
Rot. Bonds6

About 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide

2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide (PubChem CID 108749829) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
PubChem CID108749829
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)cc1C
InChIInChI=1S/C21H27N3O3S/c1-13(2)9-20(26)24-8-7-17-18(11-24)28-21(22-17)23-19(25)12-27-16-6-5-14(3)15(4)10-16/h5-6,10,13H,7-9,11-12H2,1-4H3,(H,22,23,25)
InChIKeyMCBOFTQPSKNVAP-UHFFFAOYSA-N
XLogP3.71
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 108725629
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(4-chloro-3-methylphenoxy)acetamide
CID 108749946
4-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-oxobutanamide
CID 108725615
3,4,5-trimethoxy-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749741
2-(4-chlorophenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]propanamide
CID 108749832
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-methylphenoxy)acetamide
CID 51172739
N-[5-(2-naphthalen-2-yloxyacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525107
2-ethyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide
CID 108725524
2-(3-methyl-4-propan-2-ylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3630491
methyl N-[5-[2-(4-methoxyphenoxy)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528879
2,5-difluoro-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108725651
2-benzoyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749780

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide (CID 108749829) is 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide is Cc1ccc(OCC(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide?
The InChIKey is MCBOFTQPSKNVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-13(2)9-20(26)24-8-7-17-18(11-24)28-21(22-17)23-19(25)12-27-16-6-5-14(3)15(4)10-16/h5-6,10,13H,7-9,11-12H2,1-4H3,(H,22,23,25).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide?
2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 108749829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).