(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C20H26N4O4S — CID 9373740

IUPAC(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOC[C@H](C)N1C[C@H](C(=O)Nc2nnc(CCCOc3ccccc3)s2)CC1=O
InChIInChI=1S/C20H26N4O4S/c1-14(13-27-2)24-12-15(11-18(24)25)19(26)21-20-23-22-17(29-20)9-6-10-28-16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3,(H,21,23,26)/t14-,15+/m0/s1
InChIKeyIXBJYHGVQDUWNB-LSDHHAIUSA-N
MW418.52 g/mol
LogP2.37
Rot. Bonds10

About (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 9373740) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID9373740
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOC[C@H](C)N1C[C@H](C(=O)Nc2nnc(CCCOc3ccccc3)s2)CC1=O
InChIInChI=1S/C20H26N4O4S/c1-14(13-27-2)24-12-15(11-18(24)25)19(26)21-20-23-22-17(29-20)9-6-10-28-16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3,(H,21,23,26)/t14-,15+/m0/s1
InChIKeyIXBJYHGVQDUWNB-LSDHHAIUSA-N
XLogP2.37
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9373414
(3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9373803
(3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373758
(3R)-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41066165
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365380
(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9364804
(3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 9364904
(3S)-N-(1,3-benzothiazol-2-yl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364846
(3R)-N-(1,3-benzothiazol-2-yl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364843
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 9365166
(3S)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9365269
(3S)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7438469

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 9373740) is (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is COC[C@H](C)N1C[C@H](C(=O)Nc2nnc(CCCOc3ccccc3)s2)CC1=O.
What is the InChIKey of (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is IXBJYHGVQDUWNB-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-14(13-27-2)24-12-15(11-18(24)25)19(26)21-20-23-22-17(29-20)9-6-10-28-16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3,(H,21,23,26)/t14-,15+/m0/s1.
What are the key properties of (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 9373740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).