5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C20H24N4S — CID 124997059

IUPAC5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCN1CCN(Cc2cncs2)C[C@H](Cc2cccc3cccnc23)C1
InChIInChI=1S/C20H24N4S/c1-23-8-9-24(14-19-11-21-15-25-19)13-16(12-23)10-18-5-2-4-17-6-3-7-22-20(17)18/h2-7,11,15-16H,8-10,12-14H2,1H3/t16-/m1/s1
InChIKeyQXNLXUXMTVMUDB-MRXNPFEDSA-N
MW352.51 g/mol
LogP3.30
Rot. Bonds4

About 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 124997059) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID124997059
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCN1CCN(Cc2cncs2)C[C@H](Cc2cccc3cccnc23)C1
InChIInChI=1S/C20H24N4S/c1-23-8-9-24(14-19-11-21-15-25-19)13-16(12-23)10-18-5-2-4-17-6-3-7-22-20(17)18/h2-7,11,15-16H,8-10,12-14H2,1H3/t16-/m1/s1
InChIKeyQXNLXUXMTVMUDB-MRXNPFEDSA-N
XLogP3.30
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 124997059) is 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is CN1CCN(Cc2cncs2)C[C@H](Cc2cccc3cccnc23)C1.
What is the InChIKey of 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is QXNLXUXMTVMUDB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N4S/c1-23-8-9-24(14-19-11-21-15-25-19)13-16(12-23)10-18-5-2-4-17-6-3-7-22-20(17)18/h2-7,11,15-16H,8-10,12-14H2,1H3/t16-/m1/s1.
What are the key properties of 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 352.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6R)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 124997059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).