5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one

C21H15N5O3S — CID 162757619

IUPAC5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C21H15N5O3S/c1-12-19(30-18(24-12)11-28-20-22-8-3-9-23-20)15-5-2-4-14(25-15)13-6-7-17-16(10-13)26-21(27)29-17/h2-10H,11H2,1H3,(H,26,27)
InChIKeyMSMLIKVZDBNYBB-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.98
Rot. Bonds5

About 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one

5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one (PubChem CID 162757619) has the molecular formula C21H15N5O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one
PubChem CID162757619
Molecular FormulaC21H15N5O3S
Molecular Weight417.45 g/mol
Exact Mass417.09
IUPAC Name5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C21H15N5O3S/c1-12-19(30-18(24-12)11-28-20-22-8-3-9-23-20)15-5-2-4-14(25-15)13-6-7-17-16(10-13)26-21(27)29-17/h2-10H,11H2,1H3,(H,26,27)
InChIKeyMSMLIKVZDBNYBB-UHFFFAOYSA-N
XLogP3.98
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one (CID 162757619) is 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one is Cc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc3oc(=O)[nH]c3c2)n1.
What is the InChIKey of 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MSMLIKVZDBNYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S/c1-12-19(30-18(24-12)11-28-20-22-8-3-9-23-20)15-5-2-4-14(25-15)13-6-7-17-16(10-13)26-21(27)29-17/h2-10H,11H2,1H3,(H,26,27).
What are the key properties of 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one?
5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 417.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 162757619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).