7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one

C29H29N5O2S — CID 10097896

IUPAC7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2cc(-c3cccc(OCCN4CCCCC4)c3)ccc2CN1c1csc(-c2ccncc2)n1
InChIInChI=1S/C29H29N5O2S/c35-29-31-26-18-23(22-5-4-6-25(17-22)36-16-15-33-13-2-1-3-14-33)7-8-24(26)19-34(29)27-20-37-28(32-27)21-9-11-30-12-10-21/h4-12,17-18,20H,1-3,13-16,19H2,(H,31,35)
InChIKeyDQOJSLLWXCJRHE-UHFFFAOYSA-N
MW511.65 g/mol
LogP6.29
Rot. Bonds7

About 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one

7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one (PubChem CID 10097896) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one
PubChem CID10097896
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2cc(-c3cccc(OCCN4CCCCC4)c3)ccc2CN1c1csc(-c2ccncc2)n1
InChIInChI=1S/C29H29N5O2S/c35-29-31-26-18-23(22-5-4-6-25(17-22)36-16-15-33-13-2-1-3-14-33)7-8-24(26)19-34(29)27-20-37-28(32-27)21-9-11-30-12-10-21/h4-12,17-18,20H,1-3,13-16,19H2,(H,31,35)
InChIKeyDQOJSLLWXCJRHE-UHFFFAOYSA-N
XLogP6.29
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one (CID 10097896) is 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one is O=C1Nc2cc(-c3cccc(OCCN4CCCCC4)c3)ccc2CN1c1csc(-c2ccncc2)n1.
What is the InChIKey of 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?
The InChIKey is DQOJSLLWXCJRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c35-29-31-26-18-23(22-5-4-6-25(17-22)36-16-15-33-13-2-1-3-14-33)7-8-24(26)19-34(29)27-20-37-28(32-27)21-9-11-30-12-10-21/h4-12,17-18,20H,1-3,13-16,19H2,(H,31,35).
What are the key properties of 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?
7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one has a molecular weight of 511.65 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-piperidin-1-ylethoxy)phenyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 10097896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).