but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone

C17H19ClN4O5 — CID 66740450

IUPACbut-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone
SMILESO=C(CN1CCNCC1)c1nc2ccc(Cl)cc2[nH]1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H15ClN4O.C4H4O4/c14-9-1-2-10-11(7-9)17-13(16-10)12(19)8-18-5-3-15-4-6-18;5-3(6)1-2-4(7)8/h1-2,7,15H,3-6,8H2,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyTXHHSGROLMBYTM-UHFFFAOYSA-N
MW394.82 g/mol
LogP1.02
Rot. Bonds5

About but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone

but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone (PubChem CID 66740450) has the molecular formula C17H19ClN4O5 and a molecular weight of 394.82 g/mol. Its IUPAC name is but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone
PubChem CID66740450
Molecular FormulaC17H19ClN4O5
Molecular Weight394.82 g/mol
Exact Mass394.10
IUPAC Namebut-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone
SMILESO=C(CN1CCNCC1)c1nc2ccc(Cl)cc2[nH]1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H15ClN4O.C4H4O4/c14-9-1-2-10-11(7-9)17-13(16-10)12(19)8-18-5-3-15-4-6-18;5-3(6)1-2-4(7)8/h1-2,7,15H,3-6,8H2,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyTXHHSGROLMBYTM-UHFFFAOYSA-N
XLogP1.02
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone?
The IUPAC name of but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone (CID 66740450) is but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone.
What is the SMILES notation for but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone?
The canonical SMILES for but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone is O=C(CN1CCNCC1)c1nc2ccc(Cl)cc2[nH]1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone?
The InChIKey is TXHHSGROLMBYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O.C4H4O4/c14-9-1-2-10-11(7-9)17-13(16-10)12(19)8-18-5-3-15-4-6-18;5-3(6)1-2-4(7)8/h1-2,7,15H,3-6,8H2,(H,16,17);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone?
but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone has a molecular weight of 394.82 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(6-chloro-1H-benzimidazol-2-yl)-2-piperazin-1-ylethanone is sourced from PubChem (CID 66740450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).