N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide

C19H19FN2O2S — CID 17417612

IUPACN-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C19H19FN2O2S/c20-14-6-7-17-15(12-14)16(9-11-25-17)22-18(23)8-10-21-19(24)13-4-2-1-3-5-13/h1-7,12,16H,8-11H2,(H,21,24)(H,22,23)
InChIKeyKZVJVFWXSHGWMK-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.30
Rot. Bonds5

About N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide

N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide (PubChem CID 17417612) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
PubChem CID17417612
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC NameN-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C19H19FN2O2S/c20-14-6-7-17-15(12-14)16(9-11-25-17)22-18(23)8-10-21-19(24)13-4-2-1-3-5-13/h1-7,12,16H,8-11H2,(H,21,24)(H,22,23)
InChIKeyKZVJVFWXSHGWMK-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

4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 55433318
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
CID 54924628
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide
CID 42122207
4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
CID 24516451
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
4-ethoxy-N-[2-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]benzamide
CID 26958948
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 56684412

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide (CID 17417612) is N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccccc1)NC1CCSc2ccc(F)cc21.
What is the InChIKey of N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
The InChIKey is KZVJVFWXSHGWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c20-14-6-7-17-15(12-14)16(9-11-25-17)22-18(23)8-10-21-19(24)13-4-2-1-3-5-13/h1-7,12,16H,8-11H2,(H,21,24)(H,22,23).
What are the key properties of N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
N-[3-[(6-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-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 17417612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).