2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole

C16H23N5S — CID 20926616

IUPAC2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole
SMILESc1cc(CN2CCCCC2)n(-c2nnc(N3CCCC3)s2)c1
InChIInChI=1S/C16H23N5S/c1-2-8-19(9-3-1)13-14-7-6-12-21(14)16-18-17-15(22-16)20-10-4-5-11-20/h6-7,12H,1-5,8-11,13H2
InChIKeyKPTOXNBLRWOOMA-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.91
Rot. Bonds4

About 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole

2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole (PubChem CID 20926616) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole
PubChem CID20926616
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole
SMILESc1cc(CN2CCCCC2)n(-c2nnc(N3CCCC3)s2)c1
InChIInChI=1S/C16H23N5S/c1-2-8-19(9-3-1)13-14-7-6-12-21(14)16-18-17-15(22-16)20-10-4-5-11-20/h6-7,12H,1-5,8-11,13H2
InChIKeyKPTOXNBLRWOOMA-UHFFFAOYSA-N
XLogP2.91
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole (CID 20926616) is 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole is c1cc(CN2CCCCC2)n(-c2nnc(N3CCCC3)s2)c1.
What is the InChIKey of 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
The InChIKey is KPTOXNBLRWOOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-2-8-19(9-3-1)13-14-7-6-12-21(14)16-18-17-15(22-16)20-10-4-5-11-20/h6-7,12H,1-5,8-11,13H2.
What are the key properties of 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole?
2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole has a molecular weight of 317.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 20926616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).