N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide

C20H19N3OS — CID 122157429

IUPACN-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide
SMILESO=C(NC1CCSc2ccccc21)c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C20H19N3OS/c24-20(22-18-8-11-25-19-7-2-1-6-17(18)19)16-5-3-4-15(12-16)13-23-10-9-21-14-23/h1-7,9-10,12,14,18H,8,11,13H2,(H,22,24)
InChIKeyFDQZECGVAPQMHO-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.90
Rot. Bonds4

About N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide

N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide (PubChem CID 122157429) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide
PubChem CID122157429
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC NameN-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide
SMILESO=C(NC1CCSc2ccccc21)c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C20H19N3OS/c24-20(22-18-8-11-25-19-7-2-1-6-17(18)19)16-5-3-4-15(12-16)13-23-10-9-21-14-23/h1-7,9-10,12,14,18H,8,11,13H2,(H,22,24)
InChIKeyFDQZECGVAPQMHO-UHFFFAOYSA-N
XLogP3.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
CID 9117814
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-6-imidazol-1-ylpyridine-3-carboxamide
CID 51647219
3-(imidazol-1-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)benzamide
CID 154775636
N-(3,4-dihydro-2H-chromen-4-yl)-4-(imidazol-1-ylmethyl)benzamide
CID 47036571
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-fluoropyridine-4-carboxamide
CID 61292904
1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 41198027
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(ethylsulfamoyl)benzamide
CID 26006999
N-[3-(imidazol-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)benzamide
CID 155951666
1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 126841053
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
CID 25324948

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide (CID 122157429) is N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide is O=C(NC1CCSc2ccccc21)c1cccc(Cn2ccnc2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide?
The InChIKey is FDQZECGVAPQMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-20(22-18-8-11-25-19-7-2-1-6-17(18)19)16-5-3-4-15(12-16)13-23-10-9-21-14-23/h1-7,9-10,12,14,18H,8,11,13H2,(H,22,24).
What are the key properties of N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide?
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide has a molecular weight of 349.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 122157429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).