2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole

C17H21N3S — CID 154863210

IUPAC2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole
SMILESc1ccc(-c2nnc(CN3CCC(C4CC4)CC3)s2)cc1
InChIInChI=1S/C17H21N3S/c1-2-4-15(5-3-1)17-19-18-16(21-17)12-20-10-8-14(9-11-20)13-6-7-13/h1-5,13-14H,6-12H2
InChIKeyPNMMZRGXHVHFEZ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.83
Rot. Bonds4

About 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole

2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole (PubChem CID 154863210) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole
PubChem CID154863210
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole
SMILESc1ccc(-c2nnc(CN3CCC(C4CC4)CC3)s2)cc1
InChIInChI=1S/C17H21N3S/c1-2-4-15(5-3-1)17-19-18-16(21-17)12-20-10-8-14(9-11-20)13-6-7-13/h1-5,13-14H,6-12H2
InChIKeyPNMMZRGXHVHFEZ-UHFFFAOYSA-N
XLogP3.83
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole (CID 154863210) is 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole is c1ccc(-c2nnc(CN3CCC(C4CC4)CC3)s2)cc1.
What is the InChIKey of 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole?
The InChIKey is PNMMZRGXHVHFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-4-15(5-3-1)17-19-18-16(21-17)12-20-10-8-14(9-11-20)13-6-7-13/h1-5,13-14H,6-12H2.
What are the key properties of 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole?
2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole has a molecular weight of 299.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 154863210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).