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

C29H35F3N8O3S — CID 87359852

IUPACN-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCN(C)CCCC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N(C)C
InChIInChI=1S/C29H35F3N8O3S/c1-38(2)13-7-6-8-20(26(43)39(3)4)34-24(41)16-33-25(42)17-9-12-22-21(14-17)35-27(40(22)5)37-28-36-19-11-10-18(29(30,31)32)15-23(19)44-28/h9-12,14-15,20H,6-8,13,16H2,1-5H3,(H,33,42)(H,34,41)(H,35,36,37)/t20-/m0/s1
InChIKeyOVJPWXMIVFXRRA-FQEVSTJZSA-N
MW632.71 g/mol
LogP3.98
Rot. Bonds12

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

N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 87359852) has the molecular formula C29H35F3N8O3S and a molecular weight of 632.71 g/mol. Its IUPAC name is N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID87359852
Molecular FormulaC29H35F3N8O3S
Molecular Weight632.71 g/mol
Exact Mass632.25
IUPAC NameN-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCN(C)CCCC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N(C)C
InChIInChI=1S/C29H35F3N8O3S/c1-38(2)13-7-6-8-20(26(43)39(3)4)34-24(41)16-33-25(42)17-9-12-22-21(14-17)35-27(40(22)5)37-28-36-19-11-10-18(29(30,31)32)15-23(19)44-28/h9-12,14-15,20H,6-8,13,16H2,1-5H3,(H,33,42)(H,34,41)(H,35,36,37)/t20-/m0/s1
InChIKeyOVJPWXMIVFXRRA-FQEVSTJZSA-N
XLogP3.98
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 87359852) is N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is CN(C)CCCC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N(C)C.
What is the InChIKey of N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is OVJPWXMIVFXRRA-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H35F3N8O3S/c1-38(2)13-7-6-8-20(26(43)39(3)4)34-24(41)16-33-25(42)17-9-12-22-21(14-17)35-27(40(22)5)37-28-36-19-11-10-18(29(30,31)32)15-23(19)44-28/h9-12,14-15,20H,6-8,13,16H2,1-5H3,(H,33,42)(H,34,41)(H,35,36,37)/t20-/m0/s1.
What are the key properties of N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 632.71 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1,6-bis(dimethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 87359852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).