(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C20H26N4O2S — CID 9400198

IUPAC(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)CC1=O
InChIInChI=1S/C20H26N4O2S/c1-3-4-10-24-13-16(12-18(24)25)19(26)21-20-23-22-17(27-20)11-14(2)15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3,(H,21,23,26)/t14-,16-/m0/s1
InChIKeyAKESKNDZNOEFLE-HOCLYGCPSA-N
MW386.52 g/mol
LogP3.47
Rot. Bonds8

About (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 9400198) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID9400198
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)CC1=O
InChIInChI=1S/C20H26N4O2S/c1-3-4-10-24-13-16(12-18(24)25)19(26)21-20-23-22-17(27-20)11-14(2)15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3,(H,21,23,26)/t14-,16-/m0/s1
InChIKeyAKESKNDZNOEFLE-HOCLYGCPSA-N
XLogP3.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9399696
(3S)-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9402271
(3R)-1-butyl-5-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9399775
1-(4-ethylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17082120
1-(4-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321525
(3S)-1-(4-fluorophenyl)-5-oxo-N-[5-[(2R)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 40932366
1-(3-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120741
(3R)-1-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9398871
(3S)-1-butyl-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9399422
1-(3-chloro-4-methylphenyl)-5-oxo-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17081014
N-(1,3-benzothiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082469
1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 9400198) is (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is CCCCN1C[C@@H](C(=O)Nc2nnc(C[C@H](C)c3ccccc3)s2)CC1=O.
What is the InChIKey of (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is AKESKNDZNOEFLE-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-3-4-10-24-13-16(12-18(24)25)19(26)21-20-23-22-17(27-20)11-14(2)15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3,(H,21,23,26)/t14-,16-/m0/s1.
What are the key properties of (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-5-oxo-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 9400198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).