6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide

C26H26N6O3S — CID 175355937

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)NC3CSN3)nc(N3CCOCC3c3ccccc3)c2c1
InChIInChI=1S/C26H26N6O3S/c1-15-23(16(2)35-30-15)18-8-9-20-19(12-18)25(29-24(27-20)26(33)28-22-14-36-31-22)32-10-11-34-13-21(32)17-6-4-3-5-7-17/h3-9,12,21-22,31H,10-11,13-14H2,1-2H3,(H,28,33)
InChIKeyFEEDEKJVQGLOLE-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.79
Rot. Bonds5

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide

6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide (PubChem CID 175355937) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide
PubChem CID175355937
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)NC3CSN3)nc(N3CCOCC3c3ccccc3)c2c1
InChIInChI=1S/C26H26N6O3S/c1-15-23(16(2)35-30-15)18-8-9-20-19(12-18)25(29-24(27-20)26(33)28-22-14-36-31-22)32-10-11-34-13-21(32)17-6-4-3-5-7-17/h3-9,12,21-22,31H,10-11,13-14H2,1-2H3,(H,28,33)
InChIKeyFEEDEKJVQGLOLE-UHFFFAOYSA-N
XLogP3.79
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide (CID 175355937) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide is Cc1noc(C)c1-c1ccc2nc(C(=O)NC3CSN3)nc(N3CCOCC3c3ccccc3)c2c1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide?
The InChIKey is FEEDEKJVQGLOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-15-23(16(2)35-30-15)18-8-9-20-19(12-18)25(29-24(27-20)26(33)28-22-14-36-31-22)32-10-11-34-13-21(32)17-6-4-3-5-7-17/h3-9,12,21-22,31H,10-11,13-14H2,1-2H3,(H,28,33).
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-phenylmorpholin-4-yl)-N-(thiazetidin-3-yl)quinazoline-2-carboxamide is sourced from PubChem (CID 175355937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).