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

C15H28ClN5S — CID 120901595

IUPAC3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride
SMILESCCc1nsc(N2CCCN(CC3(C)CCNC3)CC2)n1.Cl
InChIInChI=1S/C15H27N5S.ClH/c1-3-13-17-14(21-18-13)20-8-4-7-19(9-10-20)12-15(2)5-6-16-11-15;/h16H,3-12H2,1-2H3;1H
InChIKeyXTHMIZHGFNPCLF-UHFFFAOYSA-N
MW345.94 g/mol
LogP2.03
Rot. Bonds4

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

3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride (PubChem CID 120901595) has the molecular formula C15H28ClN5S and a molecular weight of 345.94 g/mol. Its IUPAC name is 3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride.

Molecular Properties

Compound Name3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride
PubChem CID120901595
Molecular FormulaC15H28ClN5S
Molecular Weight345.94 g/mol
Exact Mass345.18
IUPAC Name3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride
SMILESCCc1nsc(N2CCCN(CC3(C)CCNC3)CC2)n1.Cl
InChIInChI=1S/C15H27N5S.ClH/c1-3-13-17-14(21-18-13)20-8-4-7-19(9-10-20)12-15(2)5-6-16-11-15;/h16H,3-12H2,1-2H3;1H
InChIKeyXTHMIZHGFNPCLF-UHFFFAOYSA-N
XLogP2.03
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.94
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride?
The IUPAC name of 3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride (CID 120901595) is 3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride.
What is the SMILES notation for 3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride?
The canonical SMILES for 3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride is CCc1nsc(N2CCCN(CC3(C)CCNC3)CC2)n1.Cl.
What is the InChIKey of 3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride?
The InChIKey is XTHMIZHGFNPCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S.ClH/c1-3-13-17-14(21-18-13)20-8-4-7-19(9-10-20)12-15(2)5-6-16-11-15;/h16H,3-12H2,1-2H3;1H.
What are the key properties of 3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride?
3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride has a molecular weight of 345.94 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole;hydrochloride is sourced from PubChem (CID 120901595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).