2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide

C18H20N4O4S — CID 166216443

IUPAC2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nc(CC(=O)N2CCc3c2cccc3[N+](=O)[O-])cs1
InChIInChI=1S/C18H20N4O4S/c1-18(2,3)16(24)20-17-19-11(10-27-17)9-15(23)21-8-7-12-13(21)5-4-6-14(12)22(25)26/h4-6,10H,7-9H2,1-3H3,(H,19,20,24)
InChIKeyJODCJOPSTZKSNM-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.17
Rot. Bonds4

About 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide

2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 166216443) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
PubChem CID166216443
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nc(CC(=O)N2CCc3c2cccc3[N+](=O)[O-])cs1
InChIInChI=1S/C18H20N4O4S/c1-18(2,3)16(24)20-17-19-11(10-27-17)9-15(23)21-8-7-12-13(21)5-4-6-14(12)22(25)26/h4-6,10H,7-9H2,1-3H3,(H,19,20,24)
InChIKeyJODCJOPSTZKSNM-UHFFFAOYSA-N
XLogP3.17
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(4-chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 126795585
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41227760
N-[4-[2-(6-chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 166216389
N-[4-[2-(5-chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 166195924
N-[4-[2-(5-methoxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 166216398
2,2-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]propanamide
CID 41227592
N-[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide;dihydrochloride
CID 119374849
ethyl N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16883899
N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41160012
N-[4-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide;dihydrochloride
CID 119416389
(2R,3R)-1-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116412
1-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-2,3-dihydroindole-5-carboxamide
CID 167750557

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide (CID 166216443) is 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide is CC(C)(C)C(=O)Nc1nc(CC(=O)N2CCc3c2cccc3[N+](=O)[O-])cs1.
What is the InChIKey of 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is JODCJOPSTZKSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-18(2,3)16(24)20-17-19-11(10-27-17)9-15(23)21-8-7-12-13(21)5-4-6-14(12)22(25)26/h4-6,10H,7-9H2,1-3H3,(H,19,20,24).
What are the key properties of 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide?
2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 388.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[2-(4-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 166216443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).