(3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H20F3N3O3S — CID 58600755

IUPAC(3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1nc(N2c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3OC[C@@H]2CO)sc1C
InChIInChI=1S/C22H20F3N3O3S/c1-12-13(2)32-21(26-12)28-16(10-29)11-31-19-17(4-3-5-18(19)28)20(30)27-15-8-6-14(7-9-15)22(23,24)25/h3-9,16,29H,10-11H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyXXPWVTSKKJBIGJ-INIZCTEOSA-N
MW463.48 g/mol
LogP4.92
Rot. Bonds4

About (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

(3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600755) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58600755
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name(3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1nc(N2c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3OC[C@@H]2CO)sc1C
InChIInChI=1S/C22H20F3N3O3S/c1-12-13(2)32-21(26-12)28-16(10-29)11-31-19-17(4-3-5-18(19)28)20(30)27-15-8-6-14(7-9-15)22(23,24)25/h3-9,16,29H,10-11H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyXXPWVTSKKJBIGJ-INIZCTEOSA-N
XLogP4.92
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600755) is (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1nc(N2c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3OC[C@@H]2CO)sc1C.
What is the InChIKey of (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is XXPWVTSKKJBIGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-12-13(2)32-21(26-12)28-16(10-29)11-31-19-17(4-3-5-18(19)28)20(30)27-15-8-6-14(7-9-15)22(23,24)25/h3-9,16,29H,10-11H2,1-2H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
(3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).