3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride

C14H26ClN5S — CID 120901233

IUPAC3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride
SMILESCc1nsc(N2CCCN(CC3(C)CCNC3)CC2)n1.Cl
InChIInChI=1S/C14H25N5S.ClH/c1-12-16-13(20-17-12)19-7-3-6-18(8-9-19)11-14(2)4-5-15-10-14;/h15H,3-11H2,1-2H3;1H
InChIKeyPZFZSYXSTOHTPY-UHFFFAOYSA-N
MW331.92 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride

3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride (PubChem CID 120901233) has the molecular formula C14H26ClN5S and a molecular weight of 331.92 g/mol. Its IUPAC name is 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride.

Molecular Properties

Compound Name3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride
PubChem CID120901233
Molecular FormulaC14H26ClN5S
Molecular Weight331.92 g/mol
Exact Mass331.16
IUPAC Name3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride
SMILESCc1nsc(N2CCCN(CC3(C)CCNC3)CC2)n1.Cl
InChIInChI=1S/C14H25N5S.ClH/c1-12-16-13(20-17-12)19-7-3-6-18(8-9-19)11-14(2)4-5-15-10-14;/h15H,3-11H2,1-2H3;1H
InChIKeyPZFZSYXSTOHTPY-UHFFFAOYSA-N
XLogP1.78
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.92
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride?
The IUPAC name of 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride (CID 120901233) is 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride.
What is the SMILES notation for 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride?
The canonical SMILES for 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride is Cc1nsc(N2CCCN(CC3(C)CCNC3)CC2)n1.Cl.
What is the InChIKey of 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride?
The InChIKey is PZFZSYXSTOHTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5S.ClH/c1-12-16-13(20-17-12)19-7-3-6-18(8-9-19)11-14(2)4-5-15-10-14;/h15H,3-11H2,1-2H3;1H.
What are the key properties of 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride?
3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride has a molecular weight of 331.92 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride is sourced from PubChem (CID 120901233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).