3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

C20H17ClN4OS — CID 157367831

IUPAC3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(CCc3nc(Cl)cs3)cc2)no1
InChIInChI=1S/C20H17ClN4OS/c21-18-12-27-19(24-18)8-7-13-3-5-14(6-4-13)10-15-11-17(26-25-15)16-2-1-9-23-20(16)22/h1-6,9,11-12H,7-8,10H2,(H2,22,23)
InChIKeyBJKAAIYVRPHPFH-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.80
Rot. Bonds6

About 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 157367831) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
PubChem CID157367831
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(CCc3nc(Cl)cs3)cc2)no1
InChIInChI=1S/C20H17ClN4OS/c21-18-12-27-19(24-18)8-7-13-3-5-14(6-4-13)10-15-11-17(26-25-15)16-2-1-9-23-20(16)22/h1-6,9,11-12H,7-8,10H2,(H2,22,23)
InChIKeyBJKAAIYVRPHPFH-UHFFFAOYSA-N
XLogP4.80
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (CID 157367831) is 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is Nc1ncccc1-c1cc(Cc2ccc(CCc3nc(Cl)cs3)cc2)no1.
What is the InChIKey of 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The InChIKey is BJKAAIYVRPHPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c21-18-12-27-19(24-18)8-7-13-3-5-14(6-4-13)10-15-11-17(26-25-15)16-2-1-9-23-20(16)22/h1-6,9,11-12H,7-8,10H2,(H2,22,23).
What are the key properties of 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 396.90 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[2-(4-chloro-1,3-thiazol-2-yl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 157367831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).