(2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one

C20H25N3OS — CID 51867922

IUPAC(2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCC(c2nnc(C3CC3)s2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3OS/c1-2-17(14-6-4-3-5-7-14)20(24)23-12-10-16(11-13-23)19-22-21-18(25-19)15-8-9-15/h3-7,15-17H,2,8-13H2,1H3/t17-/m1/s1
InChIKeyGQHPFVSAGOKEMX-QGZVFWFLSA-N
MW355.51 g/mol
LogP4.32
Rot. Bonds5

About (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one

(2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one (PubChem CID 51867922) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
PubChem CID51867922
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name(2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCC(c2nnc(C3CC3)s2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3OS/c1-2-17(14-6-4-3-5-7-14)20(24)23-12-10-16(11-13-23)19-22-21-18(25-19)15-8-9-15/h3-7,15-17H,2,8-13H2,1H3/t17-/m1/s1
InChIKeyGQHPFVSAGOKEMX-QGZVFWFLSA-N
XLogP4.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one (CID 51867922) is (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CCC(c2nnc(C3CC3)s2)CC1)c1ccccc1.
What is the InChIKey of (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is GQHPFVSAGOKEMX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-2-17(14-6-4-3-5-7-14)20(24)23-12-10-16(11-13-23)19-22-21-18(25-19)15-8-9-15/h3-7,15-17H,2,8-13H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one?
(2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 355.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 51867922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).