N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H19FN4O2S2 — CID 42920878

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)NC1CCOc2ccccc21
InChIInChI=1S/C20H19FN4O2S2/c21-14-7-5-13(6-8-14)11-22-19-24-25-20(29-19)28-12-18(26)23-16-9-10-27-17-4-2-1-3-15(16)17/h1-8,16H,9-12H2,(H,22,24)(H,23,26)
InChIKeyTYPNDPSNSWZRSL-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.02
Rot. Bonds7

About N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 42920878) has the molecular formula C20H19FN4O2S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID42920878
Molecular FormulaC20H19FN4O2S2
Molecular Weight430.53 g/mol
Exact Mass430.09
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)NC1CCOc2ccccc21
InChIInChI=1S/C20H19FN4O2S2/c21-14-7-5-13(6-8-14)11-22-19-24-25-20(29-19)28-12-18(26)23-16-9-10-27-17-4-2-1-3-15(16)17/h1-8,16H,9-12H2,(H,22,24)(H,23,26)
InChIKeyTYPNDPSNSWZRSL-UHFFFAOYSA-N
XLogP4.02
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17426383
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46606057
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 34398960
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3382956
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 35453123
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 24519650
N-cyclohexyl-N-ethyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067667
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 37283614
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 17421944
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-naphthalen-2-ylsulfanylacetamide
CID 30803635
N-(3,4-dihydro-2H-chromen-4-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 18164395

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 42920878) is N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NCc2ccc(F)cc2)s1)NC1CCOc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is TYPNDPSNSWZRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S2/c21-14-7-5-13(6-8-14)11-22-19-24-25-20(29-19)28-12-18(26)23-16-9-10-27-17-4-2-1-3-15(16)17/h1-8,16H,9-12H2,(H,22,24)(H,23,26).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 430.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 42920878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).