N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H28N4OS — CID 3319694

IUPACN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CCn1c(NC(=O)c2cc3c(s2)CCCC3)nc2ccccc21
InChIInChI=1S/C22H28N4OS/c1-3-25(4-2)13-14-26-18-11-7-6-10-17(18)23-22(26)24-21(27)20-15-16-9-5-8-12-19(16)28-20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,23,24,27)
InChIKeyNBHGWIYLOOMOCW-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.57
Rot. Bonds7

About N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 3319694) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID3319694
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC NameN-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)CCn1c(NC(=O)c2cc3c(s2)CCCC3)nc2ccccc21
InChIInChI=1S/C22H28N4OS/c1-3-25(4-2)13-14-26-18-11-7-6-10-17(18)23-22(26)24-21(27)20-15-16-9-5-8-12-19(16)28-20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,23,24,27)
InChIKeyNBHGWIYLOOMOCW-UHFFFAOYSA-N
XLogP4.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 3319694) is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCN(CC)CCn1c(NC(=O)c2cc3c(s2)CCCC3)nc2ccccc21.
What is the InChIKey of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is NBHGWIYLOOMOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-3-25(4-2)13-14-26-18-11-7-6-10-17(18)23-22(26)24-21(27)20-15-16-9-5-8-12-19(16)28-20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,23,24,27).
What are the key properties of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3319694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).