N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C22H23F3N6O2S — CID 87360097

IUPACN-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C22H23F3N6O2S/c1-30(2)10-4-9-26-19(32)13-5-8-17-16(11-13)27-20(31(17)3)29-21-28-15-7-6-14(12-18(15)34-21)33-22(23,24)25/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyQNYGSYNNHFRERZ-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.51
Rot. Bonds8

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

N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 87360097) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID87360097
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC NameN-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C22H23F3N6O2S/c1-30(2)10-4-9-26-19(32)13-5-8-17-16(11-13)27-20(31(17)3)29-21-28-15-7-6-14(12-18(15)34-21)33-22(23,24)25/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyQNYGSYNNHFRERZ-UHFFFAOYSA-N
XLogP4.51
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminophenyl)-4-((6-methoxybenzo[d]thiazol-2-ylamino)methyl)benzamide
CID 20786114
N-methyl-N-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-1,3-benzothiazole-6-carboxamide
CID 56596229
US10889571, Example 22
CID 146458765
US10889571, Example 163
CID 146507814
US10889571, Example 97
CID 146507838
US10889571, Example 159
CID 146507847
US10889571, Example 162
CID 146507923
US10889571, Example 151
CID 146508273
US10889571, Example 148
CID 146508285
US10889571, Example 161
CID 146508290
US10889571, Example 157
CID 146509051
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 1188888

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 87360097) is N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is CN(C)CCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is QNYGSYNNHFRERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-30(2)10-4-9-26-19(32)13-5-8-17-16(11-13)27-20(31(17)3)29-21-28-15-7-6-14(12-18(15)34-21)33-22(23,24)25/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,32)(H,27,28,29).
What are the key properties of N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 87360097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).