(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide

C19H26ClN3O2S+2 — CID 9261886

IUPAC(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H24ClN3O2S/c1-14(19(24)21-16-5-3-4-6-17(16)25-2)23-11-9-22(10-12-23)13-15-7-8-18(20)26-15/h3-8,14H,9-13H2,1-2H3,(H,21,24)/p+2/t14-/m0/s1
InChIKeyOILDMIBZKKQZSG-AWEZNQCLSA-P
MW395.96 g/mol
LogP0.72
Rot. Bonds6

About (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide

(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 9261886) has the molecular formula C19H26ClN3O2S+2 and a molecular weight of 395.96 g/mol. Its IUPAC name is (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
PubChem CID9261886
Molecular FormulaC19H26ClN3O2S+2
Molecular Weight395.96 g/mol
Exact Mass395.14
IUPAC Name(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C19H24ClN3O2S/c1-14(19(24)21-16-5-3-4-6-17(16)25-2)23-11-9-22(10-12-23)13-15-7-8-18(20)26-15/h3-8,14H,9-13H2,1-2H3,(H,21,24)/p+2/t14-/m0/s1
InChIKeyOILDMIBZKKQZSG-AWEZNQCLSA-P
XLogP0.72
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720804
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348840
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301
(2R)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9317238
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 9275287
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7284005
N-(2-acetylphenyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9262263
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide (CID 9261886) is (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1.
What is the InChIKey of (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is OILDMIBZKKQZSG-AWEZNQCLSA-P. The full InChI is InChI=1S/C19H24ClN3O2S/c1-14(19(24)21-16-5-3-4-6-17(16)25-2)23-11-9-22(10-12-23)13-15-7-8-18(20)26-15/h3-8,14H,9-13H2,1-2H3,(H,21,24)/p+2/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide?
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 395.96 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 9261886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).