N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid

C19H21N5O2S — CID 154919246

IUPACN,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid
SMILESCc1nc2ccc(-n3ccnc3-c3cc(CN(C)C)cs3)cc2[nH]1.O=CO
InChIInChI=1S/C18H19N5S.CH2O2/c1-12-20-15-5-4-14(9-16(15)21-12)23-7-6-19-18(23)17-8-13(11-24-17)10-22(2)3;2-1-3/h4-9,11H,10H2,1-3H3,(H,20,21);1H,(H,2,3)
InChIKeyIZFPUJUYGDERFK-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.55
Rot. Bonds4

About N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid

N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid (PubChem CID 154919246) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid
PubChem CID154919246
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid
SMILESCc1nc2ccc(-n3ccnc3-c3cc(CN(C)C)cs3)cc2[nH]1.O=CO
InChIInChI=1S/C18H19N5S.CH2O2/c1-12-20-15-5-4-14(9-16(15)21-12)23-7-6-19-18(23)17-8-13(11-24-17)10-22(2)3;2-1-3/h4-9,11H,10H2,1-3H3,(H,20,21);1H,(H,2,3)
InChIKeyIZFPUJUYGDERFK-UHFFFAOYSA-N
XLogP3.55
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[2-[4-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]-1H-benzimidazol-2-yl]methanol
CID 138806845
[6-[2-(3-methylimidazol-4-yl)imidazol-1-yl]-1H-benzimidazol-2-yl]methanol
CID 138806757
[methyl-[(2-methyl-3H-benzimidazol-5-yl)methyl]amino]methanol
CID 115229198
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
[6-[2-(3-phenyl-1,2-oxazol-5-yl)imidazol-1-yl]-1H-benzimidazol-2-yl]methanol
CID 56877480
[6-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-1H-benzimidazol-2-yl]methanol
CID 139598813
2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-2-ol
CID 116928691
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
N,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 56884558
6-[2-(2-ethyl-1,2,4-triazol-3-yl)imidazol-1-yl]-2-propan-2-yl-1H-benzimidazole
CID 138806754
2-[4-chloro-2-[1-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]imidazol-2-yl]phenoxy]acetic acid
CID 138806357
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid?
The IUPAC name of N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid (CID 154919246) is N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid.
What is the SMILES notation for N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid?
The canonical SMILES for N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid is Cc1nc2ccc(-n3ccnc3-c3cc(CN(C)C)cs3)cc2[nH]1.O=CO.
What is the InChIKey of N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid?
The InChIKey is IZFPUJUYGDERFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S.CH2O2/c1-12-20-15-5-4-14(9-16(15)21-12)23-7-6-19-18(23)17-8-13(11-24-17)10-22(2)3;2-1-3/h4-9,11H,10H2,1-3H3,(H,20,21);1H,(H,2,3).
What are the key properties of N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid?
N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid has a molecular weight of 383.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[1-(2-methyl-3H-benzimidazol-5-yl)imidazol-2-yl]thiophen-3-yl]methanamine;formic acid is sourced from PubChem (CID 154919246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).