N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C21H17F2N3O3S — CID 42922726

IUPACN-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)C1=O
InChIInChI=1S/C21H17F2N3O3S/c1-12-20(28)26(17-4-2-3-5-18(17)29-12)9-8-19(27)25-21-24-16(11-30-21)14-10-13(22)6-7-15(14)23/h2-7,10-12H,8-9H2,1H3,(H,24,25,27)
InChIKeyRWKJEZCNVAHPET-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.23
Rot. Bonds5

About N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 42922726) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID42922726
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC NameN-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)C1=O
InChIInChI=1S/C21H17F2N3O3S/c1-12-20(28)26(17-4-2-3-5-18(17)29-12)9-8-19(27)25-21-24-16(11-30-21)14-10-13(22)6-7-15(14)23/h2-7,10-12H,8-9H2,1H3,(H,24,25,27)
InChIKeyRWKJEZCNVAHPET-UHFFFAOYSA-N
XLogP4.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 42922726) is N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)C1=O.
What is the InChIKey of N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is RWKJEZCNVAHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/c1-12-20(28)26(17-4-2-3-5-18(17)29-12)9-8-19(27)25-21-24-16(11-30-21)14-10-13(22)6-7-15(14)23/h2-7,10-12H,8-9H2,1H3,(H,24,25,27).
What are the key properties of N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 429.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 42922726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).