N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine

C13H15ClFN3OS — CID 133431092

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCOCCc1nsc(N(C)Cc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H15ClFN3OS/c1-18(8-9-3-4-10(14)11(15)7-9)13-16-12(17-20-13)5-6-19-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHULFZBXDKYOZOO-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.16
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine

N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 133431092) has the molecular formula C13H15ClFN3OS and a molecular weight of 315.80 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
PubChem CID133431092
Molecular FormulaC13H15ClFN3OS
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCOCCc1nsc(N(C)Cc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H15ClFN3OS/c1-18(8-9-3-4-10(14)11(15)7-9)13-16-12(17-20-13)5-6-19-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHULFZBXDKYOZOO-UHFFFAOYSA-N
XLogP3.16
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 133352392
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 171328514
N-[(5-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 133358291
3-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 75399638
1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 133430861
methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate
CID 133431019
1-(4-chloro-3-fluorophenyl)-N-methoxy-N-methylmethanamine
CID 131177038
N-[(5-amino-2-chlorophenyl)methyl]-3-ethyl-N-methyl-1,2,4-thiadiazol-5-amine
CID 65275542
N-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 133335243
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133431128
N'-[(4-chloro-3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62680595
N-cyclohexyl-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 133352043

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine (CID 133431092) is N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine is COCCc1nsc(N(C)Cc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is HULFZBXDKYOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3OS/c1-18(8-9-3-4-10(14)11(15)7-9)13-16-12(17-20-13)5-6-19-2/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine?
N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 315.80 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-3-(2-methoxyethyl)-N-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133431092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).