(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one

C23H25N5O2S — CID 95812106

IUPAC(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cc2nnc(N)s2)[C@H](Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C23H25N5O2S/c1-2-27-11-12-28(21(29)15-20-25-26-23(24)31-20)19(22(27)30)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,19H,2,11-12,14-15H2,1H3,(H2,24,26)/t19-/m1/s1
InChIKeyGWYRWGVFCCQRSB-LJQANCHMSA-N
MW435.55 g/mol
LogP2.63
Rot. Bonds6

About (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one

(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one (PubChem CID 95812106) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
PubChem CID95812106
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cc2nnc(N)s2)[C@H](Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C23H25N5O2S/c1-2-27-11-12-28(21(29)15-20-25-26-23(24)31-20)19(22(27)30)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,19H,2,11-12,14-15H2,1H3,(H2,24,26)/t19-/m1/s1
InChIKeyGWYRWGVFCCQRSB-LJQANCHMSA-N
XLogP2.63
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110250541
(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124971646
4-(1-acetylpiperidine-4-carbonyl)-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110088314
3-[2-[(2R)-4-ethyl-3-oxo-2-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 125010761
(3S)-1-ethyl-4-(5-methylthiophene-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95812039
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one
CID 95811759
1-prop-2-enyl-4-(2-pyridin-2-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110088273
(3S)-4-(2-ethoxypyridine-3-carbonyl)-1-ethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811993
(3R)-1-prop-2-enyl-4-(2-pyridin-3-ylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 125000136
(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
CID 95812111
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one (CID 95812106) is (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one is CCN1CCN(C(=O)Cc2nnc(N)s2)[C@H](Cc2cccc(-c3ccccc3)c2)C1=O.
What is the InChIKey of (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The InChIKey is GWYRWGVFCCQRSB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-2-27-11-12-28(21(29)15-20-25-26-23(24)31-20)19(22(27)30)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,19H,2,11-12,14-15H2,1H3,(H2,24,26)/t19-/m1/s1.
What are the key properties of (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one has a molecular weight of 435.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95812106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).