1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol

C16H20ClN3OS — CID 133495167

IUPAC1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1c1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C16H20ClN3OS/c1-11(21)9-14-3-2-8-20(14)16-19-18-15(22-16)10-12-4-6-13(17)7-5-12/h4-7,11,14,21H,2-3,8-10H2,1H3
InChIKeyPJJCFTMYMICYSV-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.52
Rot. Bonds5

About 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol

1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol (PubChem CID 133495167) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol
PubChem CID133495167
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1c1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C16H20ClN3OS/c1-11(21)9-14-3-2-8-20(14)16-19-18-15(22-16)10-12-4-6-13(17)7-5-12/h4-7,11,14,21H,2-3,8-10H2,1H3
InChIKeyPJJCFTMYMICYSV-UHFFFAOYSA-N
XLogP3.52
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl]-5-(4-cyclopentyloxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133493646
1-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-ol
CID 115091580
(2S)-1-[(2R)-1-(3,5-dichloro-2-pyridinyl)pyrrolidin-2-yl]propan-2-ol
CID 124850219
9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 133494955
2-[5-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133493703
2-[(2S)-1-[4-[(4-chlorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetamide
CID 163906942
(1R)-1-(4-fluorophenyl)-2-[(2R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]ethanol
CID 125135571
2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
CID 133494277
2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133493700
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122106561
1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321888
2-[(4-fluorophenyl)methyl]-5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1,3,4-thiadiazole
CID 133456578

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol (CID 133495167) is 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol is CC(O)CC1CCCN1c1nnc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol?
The InChIKey is PJJCFTMYMICYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-11(21)9-14-3-2-8-20(14)16-19-18-15(22-16)10-12-4-6-13(17)7-5-12/h4-7,11,14,21H,2-3,8-10H2,1H3.
What are the key properties of 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol?
1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol has a molecular weight of 337.88 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 133495167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).