[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone

C46H42N6O2S2 — CID 68784030

IUPAC[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)s1)N1CCC(c2nc3ccccc3[nH]2)CC1.O=C(c1ccc(-c2cccs2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/2C23H21N3OS/c27-23(18-9-7-16(8-10-18)21-6-3-15-28-21)26-13-11-17(12-14-26)22-24-19-4-1-2-5-20(19)25-22;27-23(21-11-10-20(28-21)16-6-2-1-3-7-16)26-14-12-17(13-15-26)22-24-18-8-4-5-9-19(18)25-22/h1-10,15,17H,11-14H2,(H,24,25);1-11,17H,12-15H2,(H,24,25)
InChIKeyYRMKLGJWSZODOX-UHFFFAOYSA-N
MW775.02 g/mol
LogP10.62
Rot. Bonds6

About [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 68784030) has the molecular formula C46H42N6O2S2 and a molecular weight of 775.02 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID68784030
Molecular FormulaC46H42N6O2S2
Molecular Weight775.02 g/mol
Exact Mass774.28
IUPAC Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)s1)N1CCC(c2nc3ccccc3[nH]2)CC1.O=C(c1ccc(-c2cccs2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/2C23H21N3OS/c27-23(18-9-7-16(8-10-18)21-6-3-15-28-21)26-13-11-17(12-14-26)22-24-19-4-1-2-5-20(19)25-22;27-23(21-11-10-20(28-21)16-6-2-1-3-7-16)26-14-12-17(13-15-26)22-24-18-8-4-5-9-19(18)25-22/h1-10,15,17H,11-14H2,(H,24,25);1-11,17H,12-15H2,(H,24,25)
InChIKeyYRMKLGJWSZODOX-UHFFFAOYSA-N
XLogP10.62
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.02
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone (CID 68784030) is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone is O=C(c1ccc(-c2ccccc2)s1)N1CCC(c2nc3ccccc3[nH]2)CC1.O=C(c1ccc(-c2cccs2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is YRMKLGJWSZODOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N3OS/c27-23(18-9-7-16(8-10-18)21-6-3-15-28-21)26-13-11-17(12-14-26)22-24-19-4-1-2-5-20(19)25-22;27-23(21-11-10-20(28-21)16-6-2-1-3-7-16)26-14-12-17(13-15-26)22-24-18-8-4-5-9-19(18)25-22/h1-10,15,17H,11-14H2,(H,24,25);1-11,17H,12-15H2,(H,24,25).
What are the key properties of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 775.02 g/mol, XLogP of 10.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 68784030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).