(3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione

C14H21N3O2S — CID 165421657

IUPAC(3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2cscn2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C14H21N3O2S/c1-4-16-7-13(18)17(6-11-8-20-9-15-11)12(14(16)19)5-10(2)3/h8-10,12H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyWSTHSMWRXNMBHF-LBPRGKRZSA-N
MW295.41 g/mol
LogP1.75
Rot. Bonds5

About (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione

(3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione (PubChem CID 165421657) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
PubChem CID165421657
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2cscn2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C14H21N3O2S/c1-4-16-7-13(18)17(6-11-8-20-9-15-11)12(14(16)19)5-10(2)3/h8-10,12H,4-7H2,1-3H3/t12-/m0/s1
InChIKeyWSTHSMWRXNMBHF-LBPRGKRZSA-N
XLogP1.75
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione (CID 165421657) is (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione is CCN1CC(=O)N(Cc2cscn2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
The InChIKey is WSTHSMWRXNMBHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-4-16-7-13(18)17(6-11-8-20-9-15-11)12(14(16)19)5-10(2)3/h8-10,12H,4-7H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
(3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione has a molecular weight of 295.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 165421657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).