1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one

C14H21ClN4O2S+2 — CID 9117443

IUPAC1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)N1CCNC1=O
InChIInChI=1S/C14H19ClN4O2S/c15-12-2-1-11(22-12)9-17-5-7-18(8-6-17)10-13(20)19-4-3-16-14(19)21/h1-2H,3-10H2,(H,16,21)/p+2
InChIKeyUKZWXJOFUJYJSR-UHFFFAOYSA-P
MW344.87 g/mol
LogP-1.76
Rot. Bonds4

About 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one

1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one (PubChem CID 9117443) has the molecular formula C14H21ClN4O2S+2 and a molecular weight of 344.87 g/mol. Its IUPAC name is 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one
PubChem CID9117443
Molecular FormulaC14H21ClN4O2S+2
Molecular Weight344.87 g/mol
Exact Mass344.11
IUPAC Name1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)N1CCNC1=O
InChIInChI=1S/C14H19ClN4O2S/c15-12-2-1-11(22-12)9-17-5-7-18(8-6-17)10-13(20)19-4-3-16-14(19)21/h1-2H,3-10H2,(H,16,21)/p+2
InChIKeyUKZWXJOFUJYJSR-UHFFFAOYSA-P
XLogP-1.76
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one?
The IUPAC name of 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one (CID 9117443) is 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one is O=C(C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)N1CCNC1=O.
What is the InChIKey of 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one?
The InChIKey is UKZWXJOFUJYJSR-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H19ClN4O2S/c15-12-2-1-11(22-12)9-17-5-7-18(8-6-17)10-13(20)19-4-3-16-14(19)21/h1-2H,3-10H2,(H,16,21)/p+2.
What are the key properties of 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one?
1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one has a molecular weight of 344.87 g/mol, XLogP of -1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]imidazolidin-2-one is sourced from PubChem (CID 9117443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).