N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C18H24ClN3OS+2 — CID 9262090

IUPACN-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)NCc1ccccc1
InChIInChI=1S/C18H22ClN3OS/c19-17-7-6-16(24-17)13-21-8-10-22(11-9-21)14-18(23)20-12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H,20,23)/p+2
InChIKeyNSSDGRFSIANTQA-UHFFFAOYSA-P
MW365.93 g/mol
LogP0.00
Rot. Bonds6

About N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9262090) has the molecular formula C18H24ClN3OS+2 and a molecular weight of 365.93 g/mol. Its IUPAC name is N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9262090
Molecular FormulaC18H24ClN3OS+2
Molecular Weight365.93 g/mol
Exact Mass365.13
IUPAC NameN-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)NCc1ccccc1
InChIInChI=1S/C18H22ClN3OS/c19-17-7-6-16(24-17)13-21-8-10-22(11-9-21)14-18(23)20-12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H,20,23)/p+2
InChIKeyNSSDGRFSIANTQA-UHFFFAOYSA-P
XLogP0.00
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
N-(2-acetylphenyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9262263
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9262167
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9261814
N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 2608362
N-benzyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 51178868
(2R)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9317238
N-(benzylcarbamoyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 8002128
N-(benzylcarbamoyl)-2-morpholin-4-ium-4-ylacetamide
CID 2697515
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348840
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720462

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9262090) is N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is NSSDGRFSIANTQA-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H22ClN3OS/c19-17-7-6-16(24-17)13-21-8-10-22(11-9-21)14-18(23)20-12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H,20,23)/p+2.
What are the key properties of N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 365.93 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9262090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).