(5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C17H22N4O3 — CID 100662008

IUPAC(5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCOCCOc1ccc(CNC(=O)[C@H]2CCc3nc[nH]c3C2)cn1
InChIInChI=1S/C17H22N4O3/c1-23-6-7-24-16-5-2-12(9-18-16)10-19-17(22)13-3-4-14-15(8-13)21-11-20-14/h2,5,9,11,13H,3-4,6-8,10H2,1H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyKUTPTHBWAOWYQP-ZDUSSCGKSA-N
MW330.39 g/mol
LogP1.25
Rot. Bonds7

About (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

(5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 100662008) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID100662008
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESCOCCOc1ccc(CNC(=O)[C@H]2CCc3nc[nH]c3C2)cn1
InChIInChI=1S/C17H22N4O3/c1-23-6-7-24-16-5-2-12(9-18-16)10-19-17(22)13-3-4-14-15(8-13)21-11-20-14/h2,5,9,11,13H,3-4,6-8,10H2,1H3,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKeyKUTPTHBWAOWYQP-ZDUSSCGKSA-N
XLogP1.25
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.25
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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Related Compounds

N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 91628376
(5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100664804
(5R)-N-[(2-methoxy-4-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662125
N-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640012
(5R)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 99992040
N-[(2-propan-2-yloxy-4-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640227
N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 91628324
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55744255
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640015
(5S)-N-[(2R)-1-methoxypropan-2-yl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100660213
2-methyl-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640625
(5R)-N-(2-acetamidoethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662860

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 100662008) is (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is COCCOc1ccc(CNC(=O)[C@H]2CCc3nc[nH]c3C2)cn1.
What is the InChIKey of (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is KUTPTHBWAOWYQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-23-6-7-24-16-5-2-12(9-18-16)10-19-17(22)13-3-4-14-15(8-13)21-11-20-14/h2,5,9,11,13H,3-4,6-8,10H2,1H3,(H,19,22)(H,20,21)/t13-/m0/s1.
What are the key properties of (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
(5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 100662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).