2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide

C19H23N7O2S — CID 163368413

IUPAC2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3nc4ccccc4[nH]3)CC2)s1
InChIInChI=1S/C19H23N7O2S/c1-13(27)21-19-20-10-14(29-19)11-25-6-8-26(9-7-25)12-17(28)24-18-22-15-4-2-3-5-16(15)23-18/h2-5,10H,6-9,11-12H2,1H3,(H,20,21,27)(H2,22,23,24,28)
InChIKeyDPZDMZWJLITNIG-UHFFFAOYSA-N
MW413.51 g/mol
LogP1.73
Rot. Bonds6

About 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide

2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide (PubChem CID 163368413) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide
PubChem CID163368413
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3nc4ccccc4[nH]3)CC2)s1
InChIInChI=1S/C19H23N7O2S/c1-13(27)21-19-20-10-14(29-19)11-25-6-8-26(9-7-25)12-17(28)24-18-22-15-4-2-3-5-16(15)23-18/h2-5,10H,6-9,11-12H2,1H3,(H,20,21,27)(H2,22,23,24,28)
InChIKeyDPZDMZWJLITNIG-UHFFFAOYSA-N
XLogP1.73
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide?
The IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide (CID 163368413) is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide is CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3nc4ccccc4[nH]3)CC2)s1.
What is the InChIKey of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide?
The InChIKey is DPZDMZWJLITNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-13(27)21-19-20-10-14(29-19)11-25-6-8-26(9-7-25)12-17(28)24-18-22-15-4-2-3-5-16(15)23-18/h2-5,10H,6-9,11-12H2,1H3,(H,20,21,27)(H2,22,23,24,28).
What are the key properties of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide?
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide has a molecular weight of 413.51 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(1H-benzimidazol-2-yl)acetamide is sourced from PubChem (CID 163368413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).