3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide

C21H23FN2O2S — CID 55527753

IUPAC3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)NC2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C21H23FN2O2S/c1-21(2,3)20(26)23-15-6-4-5-13(11-15)19(25)24-17-9-10-27-18-8-7-14(22)12-16(17)18/h4-8,11-12,17H,9-10H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyTWDHOYJVTAUNTM-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.78
Rot. Bonds3

About 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide

3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (PubChem CID 55527753) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
PubChem CID55527753
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)NC2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C21H23FN2O2S/c1-21(2,3)20(26)23-15-6-4-5-13(11-15)19(25)24-17-9-10-27-18-8-7-14(22)12-16(17)18/h4-8,11-12,17H,9-10H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyTWDHOYJVTAUNTM-UHFFFAOYSA-N
XLogP4.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
N-cyclohexyl-3-(2,2-dimethylpropanoylamino)benzamide
CID 17170559
2-amino-3,3,3-trifluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpropanamide
CID 79791424
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
CID 166403528
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-sulfamoylphenyl)urea
CID 55684160
3-(2,2-dimethylpropanoylamino)-N-(4-methylcyclohexyl)benzamide
CID 134057675
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (CID 55527753) is 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is CC(C)(C)C(=O)Nc1cccc(C(=O)NC2CCSc3ccc(F)cc32)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The InChIKey is TWDHOYJVTAUNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-21(2,3)20(26)23-15-6-4-5-13(11-15)19(25)24-17-9-10-27-18-8-7-14(22)12-16(17)18/h4-8,11-12,17H,9-10H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide has a molecular weight of 386.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is sourced from PubChem (CID 55527753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).