2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C19H20F2N4OS — CID 67418242

IUPAC2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCNC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C19H20F2N4OS/c1-23-18(26)25-19(10-5-11-22,13-6-3-2-4-7-13)27-17(24-25)15-12-14(20)8-9-16(15)21/h2-4,6-9,12H,5,10-11,22H2,1H3,(H,23,26)
InChIKeyNKGKBFPGPPKARY-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.61
Rot. Bonds5

About 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 67418242) has the molecular formula C19H20F2N4OS and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID67418242
Molecular FormulaC19H20F2N4OS
Molecular Weight390.46 g/mol
Exact Mass390.13
IUPAC Name2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCNC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C19H20F2N4OS/c1-23-18(26)25-19(10-5-11-22,13-6-3-2-4-7-13)27-17(24-25)15-12-14(20)8-9-16(15)21/h2-4,6-9,12H,5,10-11,22H2,1H3,(H,23,26)
InChIKeyNKGKBFPGPPKARY-UHFFFAOYSA-N
XLogP3.61
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
(2Z)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxyiminopropan-1-one
CID 11575315
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
CID 11611689
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
3-[5-(2,5-difluorophenyl)-3-hydroxy-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 69142980
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone
CID 11662099
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 70935138
N-(cyclopropylmethoxy)-5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87713682
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 67418242) is 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is CNC(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is NKGKBFPGPPKARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4OS/c1-23-18(26)25-19(10-5-11-22,13-6-3-2-4-7-13)27-17(24-25)15-12-14(20)8-9-16(15)21/h2-4,6-9,12H,5,10-11,22H2,1H3,(H,23,26).
What are the key properties of 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 67418242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).