2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride

C14H23ClF3N5S — CID 120857702

IUPAC2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride
SMILESCl.FC(F)(F)c1nnc(N2CCCN(CC3CCNCC3)CC2)s1
InChIInChI=1S/C14H22F3N5S.ClH/c15-14(16,17)12-19-20-13(23-12)22-7-1-6-21(8-9-22)10-11-2-4-18-5-3-11;/h11,18H,1-10H2;1H
InChIKeyFLWUXACXCZVMNU-UHFFFAOYSA-N
MW385.89 g/mol
LogP2.49
Rot. Bonds3

About 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride

2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride (PubChem CID 120857702) has the molecular formula C14H23ClF3N5S and a molecular weight of 385.89 g/mol. Its IUPAC name is 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride.

Molecular Properties

Compound Name2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride
PubChem CID120857702
Molecular FormulaC14H23ClF3N5S
Molecular Weight385.89 g/mol
Exact Mass385.13
IUPAC Name2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride
SMILESCl.FC(F)(F)c1nnc(N2CCCN(CC3CCNCC3)CC2)s1
InChIInChI=1S/C14H22F3N5S.ClH/c15-14(16,17)12-19-20-13(23-12)22-7-1-6-21(8-9-22)10-11-2-4-18-5-3-11;/h11,18H,1-10H2;1H
InChIKeyFLWUXACXCZVMNU-UHFFFAOYSA-N
XLogP2.49
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride?
The IUPAC name of 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride (CID 120857702) is 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride.
What is the SMILES notation for 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride?
The canonical SMILES for 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride is Cl.FC(F)(F)c1nnc(N2CCCN(CC3CCNCC3)CC2)s1.
What is the InChIKey of 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride?
The InChIKey is FLWUXACXCZVMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5S.ClH/c15-14(16,17)12-19-20-13(23-12)22-7-1-6-21(8-9-22)10-11-2-4-18-5-3-11;/h11,18H,1-10H2;1H.
What are the key properties of 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride?
2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride has a molecular weight of 385.89 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride is sourced from PubChem (CID 120857702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).