7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

C21H19N3O3S — CID 44628621

IUPAC7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIInChI=1S/C21H19N3O3S/c25-12-14(11-13-5-2-1-3-6-13)22-21(27)15-8-9-16(26)19-18(15)23-20(24-19)17-7-4-10-28-17/h1-10,14,25-26H,11-12H2,(H,22,27)(H,23,24)/t14-/m0/s1
InChIKeyZQTVQAUSCZFRGE-AWEZNQCLSA-N
MW393.47 g/mol
LogP3.33
Rot. Bonds6

About 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 44628621) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID44628621
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIInChI=1S/C21H19N3O3S/c25-12-14(11-13-5-2-1-3-6-13)22-21(27)15-8-9-16(26)19-18(15)23-20(24-19)17-7-4-10-28-17/h1-10,14,25-26H,11-12H2,(H,22,27)(H,23,24)/t14-/m0/s1
InChIKeyZQTVQAUSCZFRGE-AWEZNQCLSA-N
XLogP3.33
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]acetic acid
CID 143935625
2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829
7-hydroxy-N-[2-(4-sulfamoylphenyl)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
CID 44628153
N-[4-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-4-oxobutyl]acetamide
CID 58381422
4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide
CID 58381383
7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
CID 44628156
3-hydroxy-N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-4-carboxamide
CID 81442857
4-bromo-2-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673615
7-hydroxy-2-thiophen-2-yl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1H-benzimidazole-4-carboxamide
CID 44628456
2-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 42364147
3,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102103629
2-fluoro-4-hydroxy-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 104696636

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (CID 44628621) is 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is O=C(N[C@H](CO)Cc1ccccc1)c1ccc(O)c2[nH]c(-c3cccs3)nc12.
What is the InChIKey of 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is ZQTVQAUSCZFRGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-12-14(11-13-5-2-1-3-6-13)22-21(27)15-8-9-16(26)19-18(15)23-20(24-19)17-7-4-10-28-17/h1-10,14,25-26H,11-12H2,(H,22,27)(H,23,24)/t14-/m0/s1.
What are the key properties of 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 44628621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).