N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C16H21N3O2S — CID 135115603

IUPACN-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCc1[nH]cnc1CN(CCO)C(=O)c1scc2c1CCCC2
InChIInChI=1S/C16H21N3O2S/c1-11-14(18-10-17-11)8-19(6-7-20)16(21)15-13-5-3-2-4-12(13)9-22-15/h9-10,20H,2-8H2,1H3,(H,17,18)
InChIKeyBTNALRVLEVBDBU-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.29
Rot. Bonds5

About N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 135115603) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID135115603
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCc1[nH]cnc1CN(CCO)C(=O)c1scc2c1CCCC2
InChIInChI=1S/C16H21N3O2S/c1-11-14(18-10-17-11)8-19(6-7-20)16(21)15-13-5-3-2-4-12(13)9-22-15/h9-10,20H,2-8H2,1H3,(H,17,18)
InChIKeyBTNALRVLEVBDBU-UHFFFAOYSA-N
XLogP2.29
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-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-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 135115603) is N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is Cc1[nH]cnc1CN(CCO)C(=O)c1scc2c1CCCC2.
What is the InChIKey of N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is BTNALRVLEVBDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-14(18-10-17-11)8-19(6-7-20)16(21)15-13-5-3-2-4-12(13)9-22-15/h9-10,20H,2-8H2,1H3,(H,17,18).
What are the key properties of N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 135115603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).