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

C31H29N3O4S — CID 90448779

IUPAC2-(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
SMILESCc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1C(C)C
InChIInChI=1S/C31H29N3O4S/c1-18(2)23-6-4-5-7-24(23)30(36)34-13-12-21-16-22(9-10-25(21)34)29-19(3)39-31(33-29)32-28(35)15-20-8-11-26-27(14-20)38-17-37-26/h4-11,14,16,18H,12-13,15,17H2,1-3H3,(H,32,33,35)
InChIKeyXIMPXZPJZOUIBI-UHFFFAOYSA-N
MW539.66 g/mol
LogP6.35
Rot. Bonds6

About 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

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 (PubChem CID 90448779) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID90448779
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC Name2-(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
SMILESCc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1C(C)C
InChIInChI=1S/C31H29N3O4S/c1-18(2)23-6-4-5-7-24(23)30(36)34-13-12-21-16-22(9-10-25(21)34)29-19(3)39-31(33-29)32-28(35)15-20-8-11-26-27(14-20)38-17-37-26/h4-11,14,16,18H,12-13,15,17H2,1-3H3,(H,32,33,35)
InChIKeyXIMPXZPJZOUIBI-UHFFFAOYSA-N
XLogP6.35
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane
CID 170705276
2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 170705361
N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 1451028
N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1451102
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]naphthalene-2-carboxamide
CID 1451021
tert-butyl 4-[3-[3-[2-[[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]propyl]piperazine-1-carboxylate
CID 170705255
2-(4-chlorophenyl)-N-[5-methyl-4-[1-(2-methylphenyl)sulfanyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;ethane
CID 144711601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1C(C)C.
What is the InChIKey of 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?
The InChIKey is XIMPXZPJZOUIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-18(2)23-6-4-5-7-24(23)30(36)34-13-12-21-16-22(9-10-25(21)34)29-19(3)39-31(33-29)32-28(35)15-20-8-11-26-27(14-20)38-17-37-26/h4-11,14,16,18H,12-13,15,17H2,1-3H3,(H,32,33,35).
What are the key properties of 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?
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 has a molecular weight of 539.66 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90448779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).