N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide

C22H21N3O4S — CID 11270186

IUPACN-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1cnc(NC(=O)Cc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)s1
InChIInChI=1S/C22H21N3O4S/c1-13(2)19-11-23-22(30-19)25-20(26)9-14-3-6-16(7-4-14)24-21(27)15-5-8-17-18(10-15)29-12-28-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyBYEFXUBTPUCHGJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.43
Rot. Bonds6

About N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 11270186) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID11270186
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1cnc(NC(=O)Cc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)s1
InChIInChI=1S/C22H21N3O4S/c1-13(2)19-11-23-22(30-19)25-20(26)9-14-3-6-16(7-4-14)24-21(27)15-5-8-17-18(10-15)29-12-28-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyBYEFXUBTPUCHGJ-UHFFFAOYSA-N
XLogP4.43
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]pyrazine-2-carboxamide
CID 11269455
2-[4-[(2-aminoacetyl)amino]phenyl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 10131664
N-(5-propan-2-yl-1,3-thiazol-2-yl)-2-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]acetamide
CID 11383851
4-(hydroxymethyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170724
N-[4-[(4-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982174
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
CID 87952464
N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 110793125
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 773424
3,4-dimethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170799
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 11270186) is N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide is CC(C)c1cnc(NC(=O)Cc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)s1.
What is the InChIKey of N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BYEFXUBTPUCHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-13(2)19-11-23-22(30-19)25-20(26)9-14-3-6-16(7-4-14)24-21(27)15-5-8-17-18(10-15)29-12-28-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11270186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).