N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C23H23F2N3O4S — CID 2486995

IUPACN-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C(C)C)c1
InChIInChI=1S/C23H23F2N3O4S/c1-12(2)20(27-21(29)14-7-15(31-3)10-16(8-14)32-4)22(30)28-23-26-19(11-33-23)13-5-6-17(24)18(25)9-13/h5-12,20H,1-4H3,(H,27,29)(H,26,28,30)/t20-/m0/s1
InChIKeyDPMNKLSPHSNERN-FQEVSTJZSA-N
MW475.52 g/mol
LogP4.50
Rot. Bonds8

About N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 2486995) has the molecular formula C23H23F2N3O4S and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID2486995
Molecular FormulaC23H23F2N3O4S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC NameN-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C(C)C)c1
InChIInChI=1S/C23H23F2N3O4S/c1-12(2)20(27-21(29)14-7-15(31-3)10-16(8-14)32-4)22(30)28-23-26-19(11-33-23)13-5-6-17(24)18(25)9-13/h5-12,20H,1-4H3,(H,27,29)(H,26,28,30)/t20-/m0/s1
InChIKeyDPMNKLSPHSNERN-FQEVSTJZSA-N
XLogP4.50
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 2486995) is N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is DPMNKLSPHSNERN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23F2N3O4S/c1-12(2)20(27-21(29)14-7-15(31-3)10-16(8-14)32-4)22(30)28-23-26-19(11-33-23)13-5-6-17(24)18(25)9-13/h5-12,20H,1-4H3,(H,27,29)(H,26,28,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 475.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2486995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).