N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide

C16H15F2N3O4S — CID 95354576

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide
SMILESCc1nc(C)c([C@@H](C)NC(=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)s1
InChIInChI=1S/C16H15F2N3O4S/c1-7-13(26-9(3)19-7)8(2)20-14(22)15(23)21-10-4-5-11-12(6-10)25-16(17,18)24-11/h4-6,8H,1-3H3,(H,20,22)(H,21,23)/t8-/m1/s1
InChIKeyKZADVTXIPCOGFW-MRVPVSSYSA-N
MW383.38 g/mol
LogP2.90
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide (PubChem CID 95354576) has the molecular formula C16H15F2N3O4S and a molecular weight of 383.38 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide
PubChem CID95354576
Molecular FormulaC16H15F2N3O4S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide
SMILESCc1nc(C)c([C@@H](C)NC(=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)s1
InChIInChI=1S/C16H15F2N3O4S/c1-7-13(26-9(3)19-7)8(2)20-14(22)15(23)21-10-4-5-11-12(6-10)25-16(17,18)24-11/h4-6,8H,1-3H3,(H,20,22)(H,21,23)/t8-/m1/s1
InChIKeyKZADVTXIPCOGFW-MRVPVSSYSA-N
XLogP2.90
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 63751921
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-(methylamino)benzamide
CID 62174107
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8906546
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzamide
CID 47317355
2,4-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1,3-thiazole-5-carboxamide
CID 86913347

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide (CID 95354576) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide is Cc1nc(C)c([C@@H](C)NC(=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)s1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide?
The InChIKey is KZADVTXIPCOGFW-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H15F2N3O4S/c1-7-13(26-9(3)19-7)8(2)20-14(22)15(23)21-10-4-5-11-12(6-10)25-16(17,18)24-11/h4-6,8H,1-3H3,(H,20,22)(H,21,23)/t8-/m1/s1.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide has a molecular weight of 383.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]oxamide is sourced from PubChem (CID 95354576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).