5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide

C26H27Cl2N5OS — CID 44534224

IUPAC5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide
SMILESCc1cc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)s3)nc2cc1Cl
InChIInChI=1S/C26H27Cl2N5OS/c1-17-14-21-22(16-20(17)28)31-25(30-21)23-6-7-24(35-23)26(34)29-8-3-9-32-10-12-33(13-11-32)19-5-2-4-18(27)15-19/h2,4-7,14-16H,3,8-13H2,1H3,(H,29,34)(H,30,31)
InChIKeyBJUIFCWJLWFBGQ-UHFFFAOYSA-N
MW528.51 g/mol
LogP5.85
Rot. Bonds7

About 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide

5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide (PubChem CID 44534224) has the molecular formula C26H27Cl2N5OS and a molecular weight of 528.51 g/mol. Its IUPAC name is 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide
PubChem CID44534224
Molecular FormulaC26H27Cl2N5OS
Molecular Weight528.51 g/mol
Exact Mass527.13
IUPAC Name5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide
SMILESCc1cc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)s3)nc2cc1Cl
InChIInChI=1S/C26H27Cl2N5OS/c1-17-14-21-22(16-20(17)28)31-25(30-21)23-6-7-24(35-23)26(34)29-8-3-9-32-10-12-33(13-11-32)19-5-2-4-18(27)15-19/h2,4-7,14-16H,3,8-13H2,1H3,(H,29,34)(H,30,31)
InChIKeyBJUIFCWJLWFBGQ-UHFFFAOYSA-N
XLogP5.85
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.85
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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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide?
The IUPAC name of 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide (CID 44534224) is 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide is Cc1cc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)s3)nc2cc1Cl.
What is the InChIKey of 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide?
The InChIKey is BJUIFCWJLWFBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5OS/c1-17-14-21-22(16-20(17)28)31-25(30-21)23-6-7-24(35-23)26(34)29-8-3-9-32-10-12-33(13-11-32)19-5-2-4-18(27)15-19/h2,4-7,14-16H,3,8-13H2,1H3,(H,29,34)(H,30,31).
What are the key properties of 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide?
5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide has a molecular weight of 528.51 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 44534224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).