2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide

C17H17BrN4O2S — CID 45375850

IUPAC2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3ccc(Br)s3)nc12
InChIInChI=1S/C17H17BrN4O2S/c18-13-6-5-12(25-13)16-21-14-10(3-4-11(23)15(14)22-16)17(24)20-9-2-1-7-19-8-9/h3-6,9,19,23H,1-2,7-8H2,(H,20,24)(H,21,22)/t9-/m0/s1
InChIKeyMVEAHJYWRFCHHJ-VIFPVBQESA-N
MW421.32 g/mol
LogP3.24
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide

2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 45375850) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide
PubChem CID45375850
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide
SMILESO=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3ccc(Br)s3)nc12
InChIInChI=1S/C17H17BrN4O2S/c18-13-6-5-12(25-13)16-21-14-10(3-4-11(23)15(14)22-16)17(24)20-9-2-1-7-19-8-9/h3-6,9,19,23H,1-2,7-8H2,(H,20,24)(H,21,22)/t9-/m0/s1
InChIKeyMVEAHJYWRFCHHJ-VIFPVBQESA-N
XLogP3.24
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide (CID 45375850) is 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide is O=C(N[C@H]1CCCNC1)c1ccc(O)c2[nH]c(-c3ccc(Br)s3)nc12.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is MVEAHJYWRFCHHJ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c18-13-6-5-12(25-13)16-21-14-10(3-4-11(23)15(14)22-16)17(24)20-9-2-1-7-19-8-9/h3-6,9,19,23H,1-2,7-8H2,(H,20,24)(H,21,22)/t9-/m0/s1.
What are the key properties of 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide?
2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-7-hydroxy-N-[(3S)-piperidin-3-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 45375850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).