8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

C20H18F3N5O2S — CID 163217696

IUPAC8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc3c2OCCN3)s1
InChIInChI=1S/C20H18F3N5O2S/c1-10-7-25-18(31-10)14-5-12(6-15-16(14)30-4-3-24-15)17(29)28-11(2)13-8-26-19(27-9-13)20(21,22)23/h5-9,11,24H,3-4H2,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyJZLULBCWDCHRTM-LLVKDONJSA-N
MW449.46 g/mol
LogP4.22
Rot. Bonds4

About 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide (PubChem CID 163217696) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
PubChem CID163217696
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc3c2OCCN3)s1
InChIInChI=1S/C20H18F3N5O2S/c1-10-7-25-18(31-10)14-5-12(6-15-16(14)30-4-3-24-15)17(29)28-11(2)13-8-26-19(27-9-13)20(21,22)23/h5-9,11,24H,3-4H2,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyJZLULBCWDCHRTM-LLVKDONJSA-N
XLogP4.22
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide (CID 163217696) is 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide is Cc1cnc(-c2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc3c2OCCN3)s1.
What is the InChIKey of 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide?
The InChIKey is JZLULBCWDCHRTM-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-10-7-25-18(31-10)14-5-12(6-15-16(14)30-4-3-24-15)17(29)28-11(2)13-8-26-19(27-9-13)20(21,22)23/h5-9,11,24H,3-4H2,1-2H3,(H,28,29)/t11-/m1/s1.
What are the key properties of 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide?
8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 163217696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).