(4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one

C18H24N4OS — CID 124618148

IUPAC(4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one
SMILESCC(C)Cc1nsc(NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)n1
InChIInChI=1S/C18H24N4OS/c1-13(2)8-16-20-18(24-21-16)19-10-15-9-17(23)22(12-15)11-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,20,21)/t15-/m0/s1
InChIKeyLSPKHVPRKZIMHZ-HNNXBMFYSA-N
MW344.48 g/mol
LogP3.20
Rot. Bonds7

About (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one

(4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 124618148) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one
PubChem CID124618148
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one
SMILESCC(C)Cc1nsc(NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)n1
InChIInChI=1S/C18H24N4OS/c1-13(2)8-16-20-18(24-21-16)19-10-15-9-17(23)22(12-15)11-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,20,21)/t15-/m0/s1
InChIKeyLSPKHVPRKZIMHZ-HNNXBMFYSA-N
XLogP3.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one (CID 124618148) is (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one is CC(C)Cc1nsc(NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)n1.
What is the InChIKey of (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is LSPKHVPRKZIMHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13(2)8-16-20-18(24-21-16)19-10-15-9-17(23)22(12-15)11-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one?
(4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 344.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-[[[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 124618148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).