2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole

C12H21N5O2S2 — CID 118789054

IUPAC2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCN(S(=O)(=O)N3CCCC3)CC2)s1
InChIInChI=1S/C12H21N5O2S2/c1-11-13-14-12(20-11)10-15-6-8-17(9-7-15)21(18,19)16-4-2-3-5-16/h2-10H2,1H3
InChIKeyGEUYIHQUNDAAIH-UHFFFAOYSA-N
MW331.47 g/mol
LogP0.30
Rot. Bonds4

About 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole

2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole (PubChem CID 118789054) has the molecular formula C12H21N5O2S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
PubChem CID118789054
Molecular FormulaC12H21N5O2S2
Molecular Weight331.47 g/mol
Exact Mass331.11
IUPAC Name2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCN(S(=O)(=O)N3CCCC3)CC2)s1
InChIInChI=1S/C12H21N5O2S2/c1-11-13-14-12(20-11)10-15-6-8-17(9-7-15)21(18,19)16-4-2-3-5-16/h2-10H2,1H3
InChIKeyGEUYIHQUNDAAIH-UHFFFAOYSA-N
XLogP0.30
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole (CID 118789054) is 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole is Cc1nnc(CN2CCN(S(=O)(=O)N3CCCC3)CC2)s1.
What is the InChIKey of 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is GEUYIHQUNDAAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S2/c1-11-13-14-12(20-11)10-15-6-8-17(9-7-15)21(18,19)16-4-2-3-5-16/h2-10H2,1H3.
What are the key properties of 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole?
2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 331.47 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 118789054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).