2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

C23H27N3O2S — CID 1451408

IUPAC2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nc(COc2ccccc2)nc2ccccc12)C(C)C
InChIInChI=1S/C23H27N3O2S/c1-16(2)26(17(3)4)22(27)15-29-23-19-12-8-9-13-20(19)24-21(25-23)14-28-18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3
InChIKeyNNNYBKWFBWNLCS-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.95
Rot. Bonds8

About 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (PubChem CID 1451408) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
PubChem CID1451408
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nc(COc2ccccc2)nc2ccccc12)C(C)C
InChIInChI=1S/C23H27N3O2S/c1-16(2)26(17(3)4)22(27)15-29-23-19-12-8-9-13-20(19)24-21(25-23)14-28-18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3
InChIKeyNNNYBKWFBWNLCS-UHFFFAOYSA-N
XLogP4.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (CID 1451408) is 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nc(COc2ccccc2)nc2ccccc12)C(C)C.
What is the InChIKey of 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The InChIKey is NNNYBKWFBWNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16(2)26(17(3)4)22(27)15-29-23-19-12-8-9-13-20(19)24-21(25-23)14-28-18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3.
What are the key properties of 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 1451408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).