(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

C19H27N3O2S+2 — CID 8720804

IUPAC(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccccc1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C19H25N3O2S/c1-15(19(23)20-17-7-3-4-8-18(17)24-2)22-11-9-21(10-12-22)14-16-6-5-13-25-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,20,23)/p+2/t15-/m1/s1
InChIKeyRBDVEGCIWJFHIQ-OAHLLOKOSA-P
MW361.51 g/mol
LogP0.07
Rot. Bonds6

About (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8720804) has the molecular formula C19H27N3O2S+2 and a molecular weight of 361.51 g/mol. Its IUPAC name is (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
PubChem CID8720804
Molecular FormulaC19H27N3O2S+2
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccccc1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C19H25N3O2S/c1-15(19(23)20-17-7-3-4-8-18(17)24-2)22-11-9-21(10-12-22)14-16-6-5-13-25-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,20,23)/p+2/t15-/m1/s1
InChIKeyRBDVEGCIWJFHIQ-OAHLLOKOSA-P
XLogP0.07
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 9261886
(2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720724
(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720728
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516915
(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8997725
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
N-(2-methoxyphenyl)-2-(4-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 110296925
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506121
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
N-(2-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 17423672

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (CID 8720804) is (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is COc1ccccc1NC(=O)[C@@H](C)[NH+]1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is RBDVEGCIWJFHIQ-OAHLLOKOSA-P. The full InChI is InChI=1S/C19H25N3O2S/c1-15(19(23)20-17-7-3-4-8-18(17)24-2)22-11-9-21(10-12-22)14-16-6-5-13-25-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,20,23)/p+2/t15-/m1/s1.
What are the key properties of (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 361.51 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8720804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).