2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole

C14H17N3O2S2 — CID 139022993

IUPAC2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC(S(=O)(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C14H17N3O2S2/c1-11-15-16-14(20-11)17-9-7-13(8-10-17)21(18,19)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyFNMRYIMVZWMKSN-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.29
Rot. Bonds3

About 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole

2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 139022993) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID139022993
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC(S(=O)(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C14H17N3O2S2/c1-11-15-16-14(20-11)17-9-7-13(8-10-17)21(18,19)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyFNMRYIMVZWMKSN-UHFFFAOYSA-N
XLogP2.29
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole (CID 139022993) is 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2CCC(S(=O)(=O)c3ccccc3)CC2)s1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is FNMRYIMVZWMKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-11-15-16-14(20-11)17-9-7-13(8-10-17)21(18,19)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3.
What are the key properties of 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole?
2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 323.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 139022993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).