(2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C21H22N4O3S — CID 86896513

IUPAC(2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(c1ccccc1)c1nnc(NC(=O)[C@@H]2CCCN2C(=O)c2ccco2)s1
InChIInChI=1S/C21H22N4O3S/c1-21(2,14-8-4-3-5-9-14)19-23-24-20(29-19)22-17(26)15-10-6-12-25(15)18(27)16-11-7-13-28-16/h3-5,7-9,11,13,15H,6,10,12H2,1-2H3,(H,22,24,26)/t15-/m0/s1
InChIKeyQALNEESLTNQNIA-HNNXBMFYSA-N
MW410.50 g/mol
LogP3.70
Rot. Bonds5

About (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 86896513) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID86896513
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(c1ccccc1)c1nnc(NC(=O)[C@@H]2CCCN2C(=O)c2ccco2)s1
InChIInChI=1S/C21H22N4O3S/c1-21(2,14-8-4-3-5-9-14)19-23-24-20(29-19)22-17(26)15-10-6-12-25(15)18(27)16-11-7-13-28-16/h3-5,7-9,11,13,15H,6,10,12H2,1-2H3,(H,22,24,26)/t15-/m0/s1
InChIKeyQALNEESLTNQNIA-HNNXBMFYSA-N
XLogP3.70
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(furan-2-carbonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 55364216
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 47047629
2-[4-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]phenyl]-2-methylpropanoic acid
CID 119254206
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
(2R)-N-(3-acetamidophenyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 51980891
N'-benzoyl-1-(furan-2-carbonyl)pyrrolidine-2-carbohydrazide
CID 24658797
(2S)-1-(furan-2-carbonyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55937479
1-(furan-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 50875716
(2R)-N-(2-benzamidoethyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 42879455
(2S)-1-(furan-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 46420968
1-(furan-2-carbonyl)-N-[4-(2-methoxyphenoxy)phenyl]pyrrolidine-2-carboxamide
CID 42923415
(2S)-1-(furan-2-carbonyl)-N-phenylmethoxypyrrolidine-2-carboxamide
CID 32581229

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 86896513) is (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CC(C)(c1ccccc1)c1nnc(NC(=O)[C@@H]2CCCN2C(=O)c2ccco2)s1.
What is the InChIKey of (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QALNEESLTNQNIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-21(2,14-8-4-3-5-9-14)19-23-24-20(29-19)22-17(26)15-10-6-12-25(15)18(27)16-11-7-13-28-16/h3-5,7-9,11,13,15H,6,10,12H2,1-2H3,(H,22,24,26)/t15-/m0/s1.
What are the key properties of (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(furan-2-carbonyl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86896513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).