2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one

C20H17FN4OS2 — CID 46639790

IUPAC2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESCC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17FN4OS2/c1-12(18(26)16-11-22-17-5-3-2-4-15(16)17)27-20-25-24-19(28-20)23-10-13-6-8-14(21)9-7-13/h2-9,11-12,22H,10H2,1H3,(H,23,24)
InChIKeyHMQVPNFPZLSIEB-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.13
Rot. Bonds7

About 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 46639790) has the molecular formula C20H17FN4OS2 and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID46639790
Molecular FormulaC20H17FN4OS2
Molecular Weight412.52 g/mol
Exact Mass412.08
IUPAC Name2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESCC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17FN4OS2/c1-12(18(26)16-11-22-17-5-3-2-4-15(16)17)27-20-25-24-19(28-20)23-10-13-6-8-14(21)9-7-13/h2-9,11-12,22H,10H2,1H3,(H,23,24)
InChIKeyHMQVPNFPZLSIEB-UHFFFAOYSA-N
XLogP5.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9220727
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9327457
2-[[5-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883474
N-(2-acetylphenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46646695
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46639725
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 46527674
N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 46639617
1-(1H-indol-3-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27987869
N-[(4-fluorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236049
(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 27069345
(2S)-2-(2-fluorophenyl)sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 7964667
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one (CID 46639790) is 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one is CC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is HMQVPNFPZLSIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS2/c1-12(18(26)16-11-22-17-5-3-2-4-15(16)17)27-20-25-24-19(28-20)23-10-13-6-8-14(21)9-7-13/h2-9,11-12,22H,10H2,1H3,(H,23,24).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 412.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 46639790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).