N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide

C22H29N3O2S — CID 5019705

IUPACN-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C(C)(C)C)c(C)s1
InChIInChI=1S/C22H29N3O2S/c1-7-13(2)19(26)24-21-23-18(14(3)28-21)16-8-9-17-15(12-16)10-11-25(17)20(27)22(4,5)6/h8-9,12-13H,7,10-11H2,1-6H3,(H,23,24,26)
InChIKeyPIRNLSXWCNWRSM-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.04
Rot. Bonds4

About N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide

N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide (PubChem CID 5019705) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
PubChem CID5019705
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C(C)(C)C)c(C)s1
InChIInChI=1S/C22H29N3O2S/c1-7-13(2)19(26)24-21-23-18(14(3)28-21)16-8-9-17-15(12-16)10-11-25(17)20(27)22(4,5)6/h8-9,12-13H,7,10-11H2,1-6H3,(H,23,24,26)
InChIKeyPIRNLSXWCNWRSM-UHFFFAOYSA-N
XLogP5.04
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 1458252
3,3-dimethyl-1-[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]butan-1-one
CID 1450984
ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate
CID 43816449
N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2,2-diphenylacetamide
CID 2064430
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
N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 1459077
N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 1451028
1-[5-[5-methyl-2-(prop-2-enylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 17453132
N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 1451021
N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 1383864
(2R)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
CID 25495361
N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 1450529

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide?
The IUPAC name of N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide (CID 5019705) is N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide.
What is the SMILES notation for N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide?
The canonical SMILES for N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide is CCC(C)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C(C)(C)C)c(C)s1.
What is the InChIKey of N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide?
The InChIKey is PIRNLSXWCNWRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-7-13(2)19(26)24-21-23-18(14(3)28-21)16-8-9-17-15(12-16)10-11-25(17)20(27)22(4,5)6/h8-9,12-13H,7,10-11H2,1-6H3,(H,23,24,26).
What are the key properties of N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide?
N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide has a molecular weight of 399.56 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,2-dimethylpropanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide is sourced from PubChem (CID 5019705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).