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

C21H26N4O3S — CID 9364804

IUPAC(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(CCCOc2ccccc2)s1)[C@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H26N4O3S/c26-19-13-15(14-25(19)16-7-4-5-8-16)20(27)22-21-24-23-18(29-21)11-6-12-28-17-9-2-1-3-10-17/h1-3,9-10,15-16H,4-8,11-14H2,(H,22,24,27)/t15-/m0/s1
InChIKeyDURJBMYJYGYERR-HNNXBMFYSA-N
MW414.53 g/mol
LogP3.28
Rot. Bonds8

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

(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 9364804) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID9364804
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nnc(CCCOc2ccccc2)s1)[C@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H26N4O3S/c26-19-13-15(14-25(19)16-7-4-5-8-16)20(27)22-21-24-23-18(29-21)11-6-12-28-17-9-2-1-3-10-17/h1-3,9-10,15-16H,4-8,11-14H2,(H,22,24,27)/t15-/m0/s1
InChIKeyDURJBMYJYGYERR-HNNXBMFYSA-N
XLogP3.28
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7438452
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 6497391
1-cyclopentyl-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17081469
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9373740
1-cyclohexyl-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17321668
(3S)-1-cyclopentyl-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364740
1-cyclohexyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2991661
1-cycloheptyl-5-oxo-N-(4-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 113185562
(3R)-1-cyclohexyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7336940
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 2266114
(3R)-1-cyclohexyl-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 40590696
2-phenoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320789

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 9364804) is (3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(CCCOc2ccccc2)s1)[C@H]1CC(=O)N(C2CCCC2)C1.
What is the InChIKey of (3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is DURJBMYJYGYERR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-19-13-15(14-25(19)16-7-4-5-8-16)20(27)22-21-24-23-18(29-21)11-6-12-28-17-9-2-1-3-10-17/h1-3,9-10,15-16H,4-8,11-14H2,(H,22,24,27)/t15-/m0/s1.
What are the key properties of (3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclopentyl-5-oxo-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 9364804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).