4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine

C16H19ClFN3OS — CID 129016508

IUPAC4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCOc1c(F)cc(-c2nc(N)sc2CN2CCCC2C)cc1Cl
InChIInChI=1S/C16H19ClFN3OS/c1-9-4-3-5-21(9)8-13-14(20-16(19)23-13)10-6-11(17)15(22-2)12(18)7-10/h6-7,9H,3-5,8H2,1-2H3,(H2,19,20)
InChIKeyLIUUUZCRZIGEFX-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.18
Rot. Bonds4

About 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine

4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 129016508) has the molecular formula C16H19ClFN3OS and a molecular weight of 355.87 g/mol. Its IUPAC name is 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
PubChem CID129016508
Molecular FormulaC16H19ClFN3OS
Molecular Weight355.87 g/mol
Exact Mass355.09
IUPAC Name4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCOc1c(F)cc(-c2nc(N)sc2CN2CCCC2C)cc1Cl
InChIInChI=1S/C16H19ClFN3OS/c1-9-4-3-5-21(9)8-13-14(20-16(19)23-13)10-6-11(17)15(22-2)12(18)7-10/h6-7,9H,3-5,8H2,1-2H3,(H2,19,20)
InChIKeyLIUUUZCRZIGEFX-UHFFFAOYSA-N
XLogP4.18
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dichloro-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 130211597
5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 118636375
5-chloro-N-[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 129016276
5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 129016513
5-[(2-methylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 138638550
5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-propoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 129016408
1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118622541
1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 144691552
5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 129016603
3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016469
4-[3-chloro-5-(trifluoromethoxy)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 139438844
4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-5-methyl-1,3-thiazol-2-amine
CID 175255827

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine (CID 129016508) is 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is COc1c(F)cc(-c2nc(N)sc2CN2CCCC2C)cc1Cl.
What is the InChIKey of 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is LIUUUZCRZIGEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3OS/c1-9-4-3-5-21(9)8-13-14(20-16(19)23-13)10-6-11(17)15(22-2)12(18)7-10/h6-7,9H,3-5,8H2,1-2H3,(H2,19,20).
What are the key properties of 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine?
4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 355.87 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluoro-4-methoxyphenyl)-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 129016508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).