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

C16H21ClN4OS — CID 133486274

IUPAC(2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(c2nnc(Cc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C16H21ClN4OS/c1-12(22)11-20-6-8-21(9-7-20)16-19-18-15(23-16)10-13-2-4-14(17)5-3-13/h2-5,12,22H,6-11H2,1H3/t12-/m1/s1
InChIKeyDHZPAVQMXIGBKA-GFCCVEGCSA-N
MW352.89 g/mol
LogP2.29
Rot. Bonds5

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

(2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol (PubChem CID 133486274) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is (2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol
PubChem CID133486274
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name(2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(c2nnc(Cc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C16H21ClN4OS/c1-12(22)11-20-6-8-21(9-7-20)16-19-18-15(23-16)10-13-2-4-14(17)5-3-13/h2-5,12,22H,6-11H2,1H3/t12-/m1/s1
InChIKeyDHZPAVQMXIGBKA-GFCCVEGCSA-N
XLogP2.29
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol (CID 133486274) is (2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol is C[C@@H](O)CN1CCN(c2nnc(Cc3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of (2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is DHZPAVQMXIGBKA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-12(22)11-20-6-8-21(9-7-20)16-19-18-15(23-16)10-13-2-4-14(17)5-3-13/h2-5,12,22H,6-11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol?
(2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 352.89 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 133486274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).