(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium

C17H21ClN3O2S2+ — CID 8556076

IUPAC(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
SMILESC[NH+](CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1ccc(Cl)s1
InChIInChI=1S/C17H20ClN3O2S2/c1-19(11-13-4-5-15(18)25-13)12-16(22)20-6-8-21(9-7-20)17(23)14-3-2-10-24-14/h2-5,10H,6-9,11-12H2,1H3/p+1
InChIKeyLYOVYDSBDPXYCD-UHFFFAOYSA-O
MW398.96 g/mol
LogP1.46
Rot. Bonds5

About (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium

(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium (PubChem CID 8556076) has the molecular formula C17H21ClN3O2S2+ and a molecular weight of 398.96 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
PubChem CID8556076
Molecular FormulaC17H21ClN3O2S2+
Molecular Weight398.96 g/mol
Exact Mass398.08
IUPAC Name(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
SMILESC[NH+](CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1ccc(Cl)s1
InChIInChI=1S/C17H20ClN3O2S2/c1-19(11-13-4-5-15(18)25-13)12-16(22)20-6-8-21(9-7-20)17(23)14-3-2-10-24-14/h2-5,10H,6-9,11-12H2,1H3/p+1
InChIKeyLYOVYDSBDPXYCD-UHFFFAOYSA-O
XLogP1.46
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium with MolForge

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Related Compounds

(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
CID 8554666
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
N-[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 27841923
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787168
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
CID 8557198
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium (CID 8556076) is (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium is C[NH+](CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
The InChIKey is LYOVYDSBDPXYCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN3O2S2/c1-19(11-13-4-5-15(18)25-13)12-16(22)20-6-8-21(9-7-20)17(23)14-3-2-10-24-14/h2-5,10H,6-9,11-12H2,1H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium has a molecular weight of 398.96 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium is sourced from PubChem (CID 8556076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).