(2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid

C19H21N3O5 — CID 97197927

IUPAC(2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid
SMILESCNC(=O)c1cccc([C@@H](C(=O)O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C19H21N3O5/c1-20-17(23)14-5-2-4-13(12-14)16(19(25)26)21-7-9-22(10-8-21)18(24)15-6-3-11-27-15/h2-6,11-12,16H,7-10H2,1H3,(H,20,23)(H,25,26)/t16-/m0/s1
InChIKeyCVACYXPZWIJMDK-INIZCTEOSA-N
MW371.39 g/mol
LogP1.22
Rot. Bonds5

About (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid

(2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid (PubChem CID 97197927) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid
PubChem CID97197927
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid
SMILESCNC(=O)c1cccc([C@@H](C(=O)O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C19H21N3O5/c1-20-17(23)14-5-2-4-13(12-14)16(19(25)26)21-7-9-22(10-8-21)18(24)15-6-3-11-27-15/h2-6,11-12,16H,7-10H2,1H3,(H,20,23)(H,25,26)/t16-/m0/s1
InChIKeyCVACYXPZWIJMDK-INIZCTEOSA-N
XLogP1.22
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-N-methylbenzamide
CID 8549513
(2R)-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 97187491
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 72841169
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 46162177
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
N-tert-butyl-2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyridine-4-carboxamide
CID 109088728
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phenylacetamide
CID 93156016
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-phenylpentan-1-one
CID 110316558
2-(2,6-dimethoxy-3-pyridinyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetic acid
CID 72932490
3-chloro-N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1456391
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid
CID 97199710
N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 3573724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid (CID 97197927) is (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid is CNC(=O)c1cccc([C@@H](C(=O)O)N2CCN(C(=O)c3ccco3)CC2)c1.
What is the InChIKey of (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid?
The InChIKey is CVACYXPZWIJMDK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-20-17(23)14-5-2-4-13(12-14)16(19(25)26)21-7-9-22(10-8-21)18(24)15-6-3-11-27-15/h2-6,11-12,16H,7-10H2,1H3,(H,20,23)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid?
(2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid is sourced from PubChem (CID 97197927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).