8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide

C25H25F3N6O4S — CID 175412903

IUPAC8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCC(=O)N3CC2CNCCO2)s1
InChIInChI=1S/C25H25F3N6O4S/c1-13-7-30-23(39-13)18-5-15(22(36)33-14(2)16-8-31-24(32-9-16)25(26,27)28)6-19-21(18)38-12-20(35)34(19)11-17-10-29-3-4-37-17/h5-9,14,17,29H,3-4,10-12H2,1-2H3,(H,33,36)
InChIKeyQYRTZBHAFCBRSM-UHFFFAOYSA-N
MW562.57 g/mol
LogP3.13
Rot. Bonds6

About 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide

8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide (PubChem CID 175412903) has the molecular formula C25H25F3N6O4S and a molecular weight of 562.57 g/mol. Its IUPAC name is 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide
PubChem CID175412903
Molecular FormulaC25H25F3N6O4S
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC Name8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCC(=O)N3CC2CNCCO2)s1
InChIInChI=1S/C25H25F3N6O4S/c1-13-7-30-23(39-13)18-5-15(22(36)33-14(2)16-8-31-24(32-9-16)25(26,27)28)6-19-21(18)38-12-20(35)34(19)11-17-10-29-3-4-37-17/h5-9,14,17,29H,3-4,10-12H2,1-2H3,(H,33,36)
InChIKeyQYRTZBHAFCBRSM-UHFFFAOYSA-N
XLogP3.13
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide (CID 175412903) is 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide is Cc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCC(=O)N3CC2CNCCO2)s1.
What is the InChIKey of 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide?
The InChIKey is QYRTZBHAFCBRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O4S/c1-13-7-30-23(39-13)18-5-15(22(36)33-14(2)16-8-31-24(32-9-16)25(26,27)28)6-19-21(18)38-12-20(35)34(19)11-17-10-29-3-4-37-17/h5-9,14,17,29H,3-4,10-12H2,1-2H3,(H,33,36).
What are the key properties of 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide?
8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-methyl-1,3-thiazol-2-yl)-4-(morpholin-2-ylmethyl)-3-oxo-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 175412903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).