2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide

C22H23BrN4O2S — CID 60571238

IUPAC2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide
SMILESO=C(CSCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C22H23BrN4O2S/c23-16-4-3-5-17(12-16)24-20(28)13-30-14-21(29)27-10-8-15(9-11-27)22-25-18-6-1-2-7-19(18)26-22/h1-7,12,15H,8-11,13-14H2,(H,24,28)(H,25,26)
InChIKeyDXCISIUHRYPKHH-UHFFFAOYSA-N
MW487.42 g/mol
LogP4.40
Rot. Bonds6

About 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide

2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide (PubChem CID 60571238) has the molecular formula C22H23BrN4O2S and a molecular weight of 487.42 g/mol. Its IUPAC name is 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide
PubChem CID60571238
Molecular FormulaC22H23BrN4O2S
Molecular Weight487.42 g/mol
Exact Mass486.07
IUPAC Name2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide
SMILESO=C(CSCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C22H23BrN4O2S/c23-16-4-3-5-17(12-16)24-20(28)13-30-14-21(29)27-10-8-15(9-11-27)22-25-18-6-1-2-7-19(18)26-22/h1-7,12,15H,8-11,13-14H2,(H,24,28)(H,25,26)
InChIKeyDXCISIUHRYPKHH-UHFFFAOYSA-N
XLogP4.40
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide (CID 60571238) is 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide is O=C(CSCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1)Nc1cccc(Br)c1.
What is the InChIKey of 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide?
The InChIKey is DXCISIUHRYPKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2S/c23-16-4-3-5-17(12-16)24-20(28)13-30-14-21(29)27-10-8-15(9-11-27)22-25-18-6-1-2-7-19(18)26-22/h1-7,12,15H,8-11,13-14H2,(H,24,28)(H,25,26).
What are the key properties of 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide?
2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide has a molecular weight of 487.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 60571238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).