2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

C27H24N4O4S — CID 90448768

IUPAC2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1cccn1C
InChIInChI=1S/C27H24N4O4S/c1-16-25(29-27(36-16)28-24(32)13-17-5-8-22-23(12-17)35-15-34-22)19-6-7-20-18(14-19)9-11-31(20)26(33)21-4-3-10-30(21)2/h3-8,10,12,14H,9,11,13,15H2,1-2H3,(H,28,29,32)
InChIKeyKATHRCAHUCUXPM-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.57
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 90448768) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID90448768
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1cccn1C
InChIInChI=1S/C27H24N4O4S/c1-16-25(29-27(36-16)28-24(32)13-17-5-8-22-23(12-17)35-15-34-22)19-6-7-20-18(14-19)9-11-31(20)26(33)21-4-3-10-30(21)2/h3-8,10,12,14H,9,11,13,15H2,1-2H3,(H,28,29,32)
InChIKeyKATHRCAHUCUXPM-UHFFFAOYSA-N
XLogP4.57
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(2-propan-2-ylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 90448779
2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
CID 1450426
1-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]propan-2-one
CID 157157482
2-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 41107811
N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 1450529
1-(1,3-benzodioxol-5-yl)-3-[5-methyl-4-[1-(3-methyl-2H-imidazol-3-ium-4-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propan-2-one
CID 161111588
N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 1451028
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 4791131
N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 3231861
2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
CID 1451004
ethane;N-[5-methyl-4-[1-(2-methylphenyl)sulfinyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 144711757
2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 90448881

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (CID 90448768) is 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1cccn1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is KATHRCAHUCUXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-16-25(29-27(36-16)28-24(32)13-17-5-8-22-23(12-17)35-15-34-22)19-6-7-20-18(14-19)9-11-31(20)26(33)21-4-3-10-30(21)2/h3-8,10,12,14H,9,11,13,15H2,1-2H3,(H,28,29,32).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 500.58 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[5-methyl-4-[1-(1-methylpyrrole-2-carbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 90448768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).