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

C18H18ClN3OS — CID 133473076

IUPAC1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol
SMILESCC(O)(CNc1nnc(Cc2ccccc2)s1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3OS/c1-18(23,14-8-5-9-15(19)11-14)12-20-17-22-21-16(24-17)10-13-6-3-2-4-7-13/h2-9,11,23H,10,12H2,1H3,(H,20,22)
InChIKeyMPHLYNIEQRHLPT-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.10
Rot. Bonds6

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

1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol (PubChem CID 133473076) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol.

Molecular Properties

Compound Name1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol
PubChem CID133473076
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol
SMILESCC(O)(CNc1nnc(Cc2ccccc2)s1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3OS/c1-18(23,14-8-5-9-15(19)11-14)12-20-17-22-21-16(24-17)10-13-6-3-2-4-7-13/h2-9,11,23H,10,12H2,1H3,(H,20,22)
InChIKeyMPHLYNIEQRHLPT-UHFFFAOYSA-N
XLogP4.10
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol?
The IUPAC name of 1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol (CID 133473076) is 1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol.
What is the SMILES notation for 1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol?
The canonical SMILES for 1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol is CC(O)(CNc1nnc(Cc2ccccc2)s1)c1cccc(Cl)c1.
What is the InChIKey of 1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol?
The InChIKey is MPHLYNIEQRHLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-18(23,14-8-5-9-15(19)11-14)12-20-17-22-21-16(24-17)10-13-6-3-2-4-7-13/h2-9,11,23H,10,12H2,1H3,(H,20,22).
What are the key properties of 1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol?
1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol has a molecular weight of 359.88 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-(3-chlorophenyl)propan-2-ol is sourced from PubChem (CID 133473076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).