5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole

C16H20ClN3OS — CID 96558853

IUPAC5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole
SMILESClc1snnc1CN1CC[C@@H](OCCCc2ccccc2)C1
InChIInChI=1S/C16H20ClN3OS/c17-16-15(18-19-22-16)12-20-9-8-14(11-20)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-/m1/s1
InChIKeyDPXBYGMUOZNPLN-CQSZACIVSA-N
MW337.88 g/mol
LogP3.42
Rot. Bonds7

About 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole

5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole (PubChem CID 96558853) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole
PubChem CID96558853
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole
SMILESClc1snnc1CN1CC[C@@H](OCCCc2ccccc2)C1
InChIInChI=1S/C16H20ClN3OS/c17-16-15(18-19-22-16)12-20-9-8-14(11-20)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-/m1/s1
InChIKeyDPXBYGMUOZNPLN-CQSZACIVSA-N
XLogP3.42
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole
CID 55037270
2-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]acetamide
CID 96558813
2-[(3S)-1-benzylpyrrolidin-3-yl]oxyethanamine
CID 94894903
4-(1-benzylpyrrolidin-3-yl)oxy-N-ethylbutan-1-amine
CID 62918214
2-(1-benzylpyrrolidin-3-yl)oxy-N-methylethanamine
CID 62918386
O-(1-benzylpyrrolidin-3-yl)hydroxylamine;hydrochloride
CID 142714057
(3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine
CID 96563395
(1-aminocyclopropyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815537
1-benzyl-3-(2-methylpropoxy)pyrrolidine
CID 67473333
2-[1-[(5-chlorothiadiazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115647828
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]guanidine
CID 111751948
1-[(5-chlorothiadiazol-4-yl)methyl]piperidin-3-amine
CID 61295551

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole (CID 96558853) is 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole is Clc1snnc1CN1CC[C@@H](OCCCc2ccccc2)C1.
What is the InChIKey of 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole?
The InChIKey is DPXBYGMUOZNPLN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c17-16-15(18-19-22-16)12-20-9-8-14(11-20)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-/m1/s1.
What are the key properties of 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole?
5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole has a molecular weight of 337.88 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methyl]thiadiazole is sourced from PubChem (CID 96558853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).