N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide

C19H19FN2O2S — CID 17394546

IUPACN-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)NC1CCSc2c(F)cccc21
InChIInChI=1S/C19H19FN2O2S/c20-15-8-4-7-14-16(10-12-25-18(14)15)22-17(23)9-11-21-19(24)13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,21,24)(H,22,23)
InChIKeyILKYAMZRSDSRGO-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.30
Rot. Bonds5

About N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide

N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide (PubChem CID 17394546) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
PubChem CID17394546
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC NameN-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)NC1CCSc2c(F)cccc21
InChIInChI=1S/C19H19FN2O2S/c20-15-8-4-7-14-16(10-12-25-18(14)15)22-17(23)9-11-21-19(24)13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,21,24)(H,22,23)
InChIKeyILKYAMZRSDSRGO-UHFFFAOYSA-N
XLogP3.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-naphthalen-1-ylacetamide
CID 25401650
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447
4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide
CID 25417435
3-cyclopentylsulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 55759460
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide
CID 56574968
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135570315
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924350

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide (CID 17394546) is N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccccc1)NC1CCSc2c(F)cccc21.
What is the InChIKey of N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
The InChIKey is ILKYAMZRSDSRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c20-15-8-4-7-14-16(10-12-25-18(14)15)22-17(23)9-11-21-19(24)13-5-2-1-3-6-13/h1-8,16H,9-12H2,(H,21,24)(H,22,23).
What are the key properties of N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide has a molecular weight of 358.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 17394546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).