butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate

C18H22N4O2S — CID 162664452

IUPACbutyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate
SMILESCCCCOC(=O)Nc1cc2[nH]c(-c3cccs3)nc2cc1N(C)C
InChIInChI=1S/C18H22N4O2S/c1-4-5-8-24-18(23)21-14-10-12-13(11-15(14)22(2)3)20-17(19-12)16-7-6-9-25-16/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyTUNQDMXOZCUHHL-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.71
Rot. Bonds6

About butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate

butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate (PubChem CID 162664452) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate
PubChem CID162664452
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Namebutyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate
SMILESCCCCOC(=O)Nc1cc2[nH]c(-c3cccs3)nc2cc1N(C)C
InChIInChI=1S/C18H22N4O2S/c1-4-5-8-24-18(23)21-14-10-12-13(11-15(14)22(2)3)20-17(19-12)16-7-6-9-25-16/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20)(H,21,23)
InChIKeyTUNQDMXOZCUHHL-UHFFFAOYSA-N
XLogP4.71
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate?
The IUPAC name of butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate (CID 162664452) is butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate.
What is the SMILES notation for butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate?
The canonical SMILES for butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate is CCCCOC(=O)Nc1cc2[nH]c(-c3cccs3)nc2cc1N(C)C.
What is the InChIKey of butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate?
The InChIKey is TUNQDMXOZCUHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-5-8-24-18(23)21-14-10-12-13(11-15(14)22(2)3)20-17(19-12)16-7-6-9-25-16/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20)(H,21,23).
What are the key properties of butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate?
butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate has a molecular weight of 358.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[6-(dimethylamino)-2-thiophen-2-yl-3H-benzimidazol-5-yl]carbamate is sourced from PubChem (CID 162664452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).