4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C15H21N5OS — CID 91660988

IUPAC4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCCOc1cc(N2CCCN(Cc3cscn3)CC2)ncn1
InChIInChI=1S/C15H21N5OS/c1-2-21-15-8-14(16-11-17-15)20-5-3-4-19(6-7-20)9-13-10-22-12-18-13/h8,10-12H,2-7,9H2,1H3
InChIKeyPYSDBDODEJTGTJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.04
Rot. Bonds5

About 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 91660988) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID91660988
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCCOc1cc(N2CCCN(Cc3cscn3)CC2)ncn1
InChIInChI=1S/C15H21N5OS/c1-2-21-15-8-14(16-11-17-15)20-5-3-4-19(6-7-20)9-13-10-22-12-18-13/h8,10-12H,2-7,9H2,1H3
InChIKeyPYSDBDODEJTGTJ-UHFFFAOYSA-N
XLogP2.04
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
CID 66331346
2-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]ethanamine
CID 66318119
6-chloro-2-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133485271
3-[[4-(6-ethoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenol
CID 86795904
1-ethyl-4-[6-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,4-diazepane
CID 166231873
6-methoxy-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
CID 171995689
4-[[4-(3-methylquinoxalin-2-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276196
4-ethoxy-6-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyrimidine
CID 75510031
3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile
CID 133276178
cyclopropyl-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133498837
2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
CID 133276252

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 91660988) is 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is CCOc1cc(N2CCCN(Cc3cscn3)CC2)ncn1.
What is the InChIKey of 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is PYSDBDODEJTGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-2-21-15-8-14(16-11-17-15)20-5-3-4-19(6-7-20)9-13-10-22-12-18-13/h8,10-12H,2-7,9H2,1H3.
What are the key properties of 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 319.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 91660988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).