(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one

C21H23N5O2S2 — CID 124971646

IUPAC(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cc2nnc(N)s2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C21H23N5O2S2/c1-2-25-9-10-26(19(27)13-18-23-24-21(22)30-18)16(20(25)28)12-14-5-7-15(8-6-14)17-4-3-11-29-17/h3-8,11,16H,2,9-10,12-13H2,1H3,(H2,22,24)/t16-/m0/s1
InChIKeyJXYIVAHYFSTLRA-INIZCTEOSA-N
MW441.58 g/mol
LogP2.69
Rot. Bonds6

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

(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one (PubChem CID 124971646) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
PubChem CID124971646
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
SMILESCCN1CCN(C(=O)Cc2nnc(N)s2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C21H23N5O2S2/c1-2-25-9-10-26(19(27)13-18-23-24-21(22)30-18)16(20(25)28)12-14-5-7-15(8-6-14)17-4-3-11-29-17/h3-8,11,16H,2,9-10,12-13H2,1H3,(H2,22,24)/t16-/m0/s1
InChIKeyJXYIVAHYFSTLRA-INIZCTEOSA-N
XLogP2.69
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(3R)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 95812106
(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-1-prop-2-enyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124941626
(3S)-1-ethyl-4-(2-methoxyacetyl)-3-[[4-(3-methoxyphenyl)phenyl]methyl]piperazin-2-one
CID 95811759
(6R)-4-ethyl-1-(4-methylthiadiazole-5-carbonyl)-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591379
1-ethyl-4-[2-(3-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250573
1-ethyl-4-[2-(4-methoxyphenyl)acetyl]-3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250576
(3S)-1-methyl-4-[2-[[(2R)-oxolan-2-yl]methoxy]acetyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one
CID 124994300
(3S)-1-ethyl-4-[2-(4-propan-2-yltriazol-1-yl)acetyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95812143
(3S)-1-ethyl-3-[[4-(3-methoxyphenyl)phenyl]methyl]-4-[2-(2-oxopyrrolidin-1-yl)acetyl]piperazin-2-one
CID 95811765
(3S)-1-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
CID 124949396
2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone
CID 154845721

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (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) is (3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is CCN1CCN(C(=O)Cc2nnc(N)s2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O.
What is the InChIKey of (3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
The InChIKey is JXYIVAHYFSTLRA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-2-25-9-10-26(19(27)13-18-23-24-21(22)30-18)16(20(25)28)12-14-5-7-15(8-6-14)17-4-3-11-29-17/h3-8,11,16H,2,9-10,12-13H2,1H3,(H2,22,24)/t16-/m0/s1.
What are the key properties of (3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one?
(3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one has a molecular weight of 441.58 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124971646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).