5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole

C19H23N5OS — CID 133368334

IUPAC5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1cccc2c(N3CCCN(c4nc(C)ns4)CC3)cc(C)nc12
InChIInChI=1S/C19H23N5OS/c1-13-12-16(15-6-4-7-17(25-3)18(15)20-13)23-8-5-9-24(11-10-23)19-21-14(2)22-26-19/h4,6-7,12H,5,8-11H2,1-3H3
InChIKeyMHXIFUXHBOQXCB-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.43
Rot. Bonds3

About 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole

5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 133368334) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID133368334
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1cccc2c(N3CCCN(c4nc(C)ns4)CC3)cc(C)nc12
InChIInChI=1S/C19H23N5OS/c1-13-12-16(15-6-4-7-17(25-3)18(15)20-13)23-8-5-9-24(11-10-23)19-21-14(2)22-26-19/h4,6-7,12H,5,8-11H2,1-3H3
InChIKeyMHXIFUXHBOQXCB-UHFFFAOYSA-N
XLogP3.43
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (CID 133368334) is 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is COc1cccc2c(N3CCCN(c4nc(C)ns4)CC3)cc(C)nc12.
What is the InChIKey of 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is MHXIFUXHBOQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-13-12-16(15-6-4-7-17(25-3)18(15)20-13)23-8-5-9-24(11-10-23)19-21-14(2)22-26-19/h4,6-7,12H,5,8-11H2,1-3H3.
What are the key properties of 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 369.49 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(8-methoxy-2-methylquinolin-4-yl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133368334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).