N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine

C21H22N4OS — CID 10407312

IUPACN-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
SMILESCc1nc(CC(Nc2nc3cc(C(C)C)ccc3o2)c2ccccn2)cs1
InChIInChI=1S/C21H22N4OS/c1-13(2)15-7-8-20-19(10-15)25-21(26-20)24-18(17-6-4-5-9-22-17)11-16-12-27-14(3)23-16/h4-10,12-13,18H,11H2,1-3H3,(H,24,25)
InChIKeyDYEVGXDGMZVKJG-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.51
Rot. Bonds6

About N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine

N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine (PubChem CID 10407312) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
PubChem CID10407312
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine
SMILESCc1nc(CC(Nc2nc3cc(C(C)C)ccc3o2)c2ccccn2)cs1
InChIInChI=1S/C21H22N4OS/c1-13(2)15-7-8-20-19(10-15)25-21(26-20)24-18(17-6-4-5-9-22-17)11-16-12-27-14(3)23-16/h4-10,12-13,18H,11H2,1-3H3,(H,24,25)
InChIKeyDYEVGXDGMZVKJG-UHFFFAOYSA-N
XLogP5.51
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine (CID 10407312) is N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine is Cc1nc(CC(Nc2nc3cc(C(C)C)ccc3o2)c2ccccn2)cs1.
What is the InChIKey of N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
The InChIKey is DYEVGXDGMZVKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-13(2)15-7-8-20-19(10-15)25-21(26-20)24-18(17-6-4-5-9-22-17)11-16-12-27-14(3)23-16/h4-10,12-13,18H,11H2,1-3H3,(H,24,25).
What are the key properties of N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine?
N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine has a molecular weight of 378.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,3-thiazol-4-yl)-1-pyridin-2-ylethyl]-5-propan-2-yl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 10407312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).