4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C18H21N5S — CID 133276196

IUPAC4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCc1nc2ccccc2nc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C18H21N5S/c1-14-18(21-17-6-3-2-5-16(17)20-14)23-8-4-7-22(9-10-23)11-15-12-24-13-19-15/h2-3,5-6,12-13H,4,7-11H2,1H3
InChIKeyPYPXSAKNMCZWBD-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.11
Rot. Bonds3

About 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 133276196) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID133276196
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCc1nc2ccccc2nc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C18H21N5S/c1-14-18(21-17-6-3-2-5-16(17)20-14)23-8-4-7-22(9-10-23)11-15-12-24-13-19-15/h2-3,5-6,12-13H,4,7-11H2,1H3
InChIKeyPYPXSAKNMCZWBD-UHFFFAOYSA-N
XLogP3.11
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-methylquinoxaline
CID 133465607
4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 133276187
4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 91660988
2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-methylquinoxaline
CID 139027361
2-methyl-3-(4-quinoxalin-2-ylpiperazin-1-yl)quinoxaline
CID 108776804
2-piperidin-1-yl-3-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]quinoxaline
CID 167871743
1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane
CID 56585223
3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile
CID 133276178
6-(azepan-1-yl)-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 45247518
4-[[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 136537455

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 133276196) is 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is Cc1nc2ccccc2nc1N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is PYPXSAKNMCZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-14-18(21-17-6-3-2-5-16(17)20-14)23-8-4-7-22(9-10-23)11-15-12-24-13-19-15/h2-3,5-6,12-13H,4,7-11H2,1H3.
What are the key properties of 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 339.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 133276196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).