5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one

C14H17F2N3OS — CID 122133986

IUPAC5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one
SMILESCC(C)(C)C(NCc1n[nH]c(=O)s1)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N3OS/c1-14(2,3)12(9-5-4-8(15)6-10(9)16)17-7-11-18-19-13(20)21-11/h4-6,12,17H,7H2,1-3H3,(H,19,20)
InChIKeyPYJZVFDMFUTQPN-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.99
Rot. Bonds4

About 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one

5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 122133986) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one
PubChem CID122133986
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one
SMILESCC(C)(C)C(NCc1n[nH]c(=O)s1)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N3OS/c1-14(2,3)12(9-5-4-8(15)6-10(9)16)17-7-11-18-19-13(20)21-11/h4-6,12,17H,7H2,1-3H3,(H,19,20)
InChIKeyPYJZVFDMFUTQPN-UHFFFAOYSA-N
XLogP2.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 43491007
1-(2,4-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 43197752
3-amino-N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]butanamide;hydrochloride
CID 119816056
N-[(1S)-1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-2-(methylsulfamoyl)acetamide
CID 97070029
1-(4-fluorophenyl)-2,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 115633725
1-(2-bromo-4-fluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 115854269
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
3-amino-N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]benzamide
CID 119816053
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(4-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 63446121
N-[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]-2-(2-methoxyethylamino)acetamide
CID 119816063
1-(2-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 63419715

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one (CID 122133986) is 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one is CC(C)(C)C(NCc1n[nH]c(=O)s1)c1ccc(F)cc1F.
What is the InChIKey of 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is PYJZVFDMFUTQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-14(2,3)12(9-5-4-8(15)6-10(9)16)17-7-11-18-19-13(20)21-11/h4-6,12,17H,7H2,1-3H3,(H,19,20).
What are the key properties of 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one?
5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 313.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(2,4-difluorophenyl)-2,2-dimethylpropyl]amino]methyl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 122133986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).