2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C21H25FN4OS — CID 70935138

IUPAC2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCc1ccc(F)c(C2=NN(C(=O)N(C)C)C(CCCN)(c3ccccc3)S2)c1
InChIInChI=1S/C21H25FN4OS/c1-15-10-11-18(22)17(14-15)19-24-26(20(27)25(2)3)21(28-19,12-7-13-23)16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13,23H2,1-3H3
InChIKeySZKHWFJLYJIYRP-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.12
Rot. Bonds5

About 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 70935138) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID70935138
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESCc1ccc(F)c(C2=NN(C(=O)N(C)C)C(CCCN)(c3ccccc3)S2)c1
InChIInChI=1S/C21H25FN4OS/c1-15-10-11-18(22)17(14-15)19-24-26(20(27)25(2)3)21(28-19,12-7-13-23)16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13,23H2,1-3H3
InChIKeySZKHWFJLYJIYRP-UHFFFAOYSA-N
XLogP4.12
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 131972134
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 68550694
(2Z)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxyiminopropan-1-one
CID 11575315
5-(2,5-difluorophenyl)-N-hydroxy-2-(3-hydroxypropyl)-2-phenyl-N-propan-2-yl-1,3,4-thiadiazole-3-carboxamide
CID 87391683
[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
5-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87391567
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-pyridin-3-ylmethanone
CID 11662099
(2S)-2-[3-[(6-amino-3-oxohexanoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 160693156
(2S)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-[3-(methylideneamino)propyl]-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 139375874

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 70935138) is 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is Cc1ccc(F)c(C2=NN(C(=O)N(C)C)C(CCCN)(c3ccccc3)S2)c1.
What is the InChIKey of 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is SZKHWFJLYJIYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-15-10-11-18(22)17(14-15)19-24-26(20(27)25(2)3)21(28-19,12-7-13-23)16-8-5-4-6-9-16/h4-6,8-11,14H,7,12-13,23H2,1-3H3.
What are the key properties of 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 70935138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).