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

C12H19BrN4S — CID 64622657

IUPAC2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole
SMILESBrc1nnc(N2CCC(CN3CCCC3)CC2)s1
InChIInChI=1S/C12H19BrN4S/c13-11-14-15-12(18-11)17-7-3-10(4-8-17)9-16-5-1-2-6-16/h10H,1-9H2
InChIKeyKHNWQQSKVJDPMD-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.61
Rot. Bonds3

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

2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 64622657) has the molecular formula C12H19BrN4S and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID64622657
Molecular FormulaC12H19BrN4S
Molecular Weight331.28 g/mol
Exact Mass330.05
IUPAC Name2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole
SMILESBrc1nnc(N2CCC(CN3CCCC3)CC2)s1
InChIInChI=1S/C12H19BrN4S/c13-11-14-15-12(18-11)17-7-3-10(4-8-17)9-16-5-1-2-6-16/h10H,1-9H2
InChIKeyKHNWQQSKVJDPMD-UHFFFAOYSA-N
XLogP2.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole (CID 64622657) is 2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole is Brc1nnc(N2CCC(CN3CCCC3)CC2)s1.
What is the InChIKey of 2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is KHNWQQSKVJDPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4S/c13-11-14-15-12(18-11)17-7-3-10(4-8-17)9-16-5-1-2-6-16/h10H,1-9H2.
What are the key properties of 2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole?
2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 331.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 64622657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).