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

C17H25N5S — CID 20926550

IUPAC2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole
SMILESCC1CCN(c2nnc(-n3cccc3CN3CCCC3)s2)CC1
InChIInChI=1S/C17H25N5S/c1-14-6-11-21(12-7-14)16-18-19-17(23-16)22-10-4-5-15(22)13-20-8-2-3-9-20/h4-5,10,14H,2-3,6-9,11-13H2,1H3
InChIKeyIFDKPIPVAYZVDV-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.16
Rot. Bonds4

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

2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole (PubChem CID 20926550) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole
PubChem CID20926550
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole
SMILESCC1CCN(c2nnc(-n3cccc3CN3CCCC3)s2)CC1
InChIInChI=1S/C17H25N5S/c1-14-6-11-21(12-7-14)16-18-19-17(23-16)22-10-4-5-15(22)13-20-8-2-3-9-20/h4-5,10,14H,2-3,6-9,11-13H2,1H3
InChIKeyIFDKPIPVAYZVDV-UHFFFAOYSA-N
XLogP3.16
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole (CID 20926550) is 2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole is CC1CCN(c2nnc(-n3cccc3CN3CCCC3)s2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole?
The InChIKey is IFDKPIPVAYZVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-14-6-11-21(12-7-14)16-18-19-17(23-16)22-10-4-5-15(22)13-20-8-2-3-9-20/h4-5,10,14H,2-3,6-9,11-13H2,1H3.
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole?
2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole has a molecular weight of 331.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 20926550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).