2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide

C26H36N4O2S — CID 1451004

IUPAC2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
SMILESCc1sc(NC(=O)CN2CCCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C
InChIInChI=1S/C26H36N4O2S/c1-18-24(28-25(33-18)27-22(31)17-29-12-7-5-6-8-13-29)20-9-10-21-19(15-20)11-14-30(21)23(32)16-26(2,3)4/h9-10,15H,5-8,11-14,16-17H2,1-4H3,(H,27,28,31)
InChIKeyMZHNJHJAOQPHKL-UHFFFAOYSA-N
MW468.67 g/mol
LogP5.26
Rot. Bonds5

About 2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide

2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 1451004) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID1451004
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
SMILESCc1sc(NC(=O)CN2CCCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C
InChIInChI=1S/C26H36N4O2S/c1-18-24(28-25(33-18)27-22(31)17-29-12-7-5-6-8-13-29)20-9-10-21-19(15-20)11-14-30(21)23(32)16-26(2,3)4/h9-10,15H,5-8,11-14,16-17H2,1-4H3,(H,27,28,31)
InChIKeyMZHNJHJAOQPHKL-UHFFFAOYSA-N
XLogP5.26
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-1-[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]butan-1-one
CID 1450984
N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 1450529
N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 1459077
N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-ium-4-ylacetamide
CID 6983806
N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 1383864
N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 6490094
N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 1451028
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 1458252
N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 3231861
N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
CID 5019705
2-[cyclohexyl(methyl)amino]-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
CID 3231879
ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate
CID 43816449

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 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) is 2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide is Cc1sc(NC(=O)CN2CCCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)CC(C)(C)C.
What is the InChIKey of 2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is MZHNJHJAOQPHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-18-24(28-25(33-18)27-22(31)17-29-12-7-5-6-8-13-29)20-9-10-21-19(15-20)11-14-30(21)23(32)16-26(2,3)4/h9-10,15H,5-8,11-14,16-17H2,1-4H3,(H,27,28,31).
What are the key properties of 2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide?
2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 468.67 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1451004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).