N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide

C21H19N5OS — CID 117088378

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cnc(N2CCc3ccccc3C2)s1
InChIInChI=1S/C21H19N5OS/c27-20(22-12-19-24-16-7-3-4-8-17(16)25-19)18-11-23-21(28-18)26-10-9-14-5-1-2-6-15(14)13-26/h1-8,11H,9-10,12-13H2,(H,22,27)(H,24,25)
InChIKeyAAHBUMTZBLNJFZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.51
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 117088378) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID117088378
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1cnc(N2CCc3ccccc3C2)s1
InChIInChI=1S/C21H19N5OS/c27-20(22-12-19-24-16-7-3-4-8-17(16)25-19)18-11-23-21(28-18)26-10-9-14-5-1-2-6-15(14)13-26/h1-8,11H,9-10,12-13H2,(H,22,27)(H,24,25)
InChIKeyAAHBUMTZBLNJFZ-UHFFFAOYSA-N
XLogP3.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
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2-(3-acetylphenyl)-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide (CID 117088378) is N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1cnc(N2CCc3ccccc3C2)s1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is AAHBUMTZBLNJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-20(22-12-19-24-16-7-3-4-8-17(16)25-19)18-11-23-21(28-18)26-10-9-14-5-1-2-6-15(14)13-26/h1-8,11H,9-10,12-13H2,(H,22,27)(H,24,25).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117088378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).