N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C22H21F3N6O2S — CID 53356122

IUPACN-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N(C)C
InChIInChI=1S/C22H21F3N6O2S/c1-11(19(33)30(2)3)26-18(32)12-5-8-16-15(9-12)27-20(31(16)4)29-21-28-14-7-6-13(22(23,24)25)10-17(14)34-21/h5-11H,1-4H3,(H,26,32)(H,27,28,29)/t11-/m0/s1
InChIKeyXVMDKAXKEBKVPO-NSHDSACASA-N
MW490.51 g/mol
LogP4.15
Rot. Bonds5

About N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 53356122) has the molecular formula C22H21F3N6O2S and a molecular weight of 490.51 g/mol. Its IUPAC name is N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID53356122
Molecular FormulaC22H21F3N6O2S
Molecular Weight490.51 g/mol
Exact Mass490.14
IUPAC NameN-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N(C)C
InChIInChI=1S/C22H21F3N6O2S/c1-11(19(33)30(2)3)26-18(32)12-5-8-16-15(9-12)27-20(31(16)4)29-21-28-14-7-6-13(22(23,24)25)10-17(14)34-21/h5-11H,1-4H3,(H,26,32)(H,27,28,29)/t11-/m0/s1
InChIKeyXVMDKAXKEBKVPO-NSHDSACASA-N
XLogP4.15
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 53356122) is N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N(C)C.
What is the InChIKey of N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is XVMDKAXKEBKVPO-NSHDSACASA-N. The full InChI is InChI=1S/C22H21F3N6O2S/c1-11(19(33)30(2)3)26-18(32)12-5-8-16-15(9-12)27-20(31(16)4)29-21-28-14-7-6-13(22(23,24)25)10-17(14)34-21/h5-11H,1-4H3,(H,26,32)(H,27,28,29)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 53356122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).