ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

C14H23N3O3S — CID 107226706

IUPACethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCN(CCO)CC2)sc1C
InChIInChI=1S/C14H23N3O3S/c1-3-20-13(19)12-11(2)21-14(15-12)17-6-4-5-16(7-8-17)9-10-18/h18H,3-10H2,1-2H3
InChIKeyZYFOYHRTWOTIJF-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.13
Rot. Bonds5

About ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 107226706) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID107226706
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nameethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCN(CCO)CC2)sc1C
InChIInChI=1S/C14H23N3O3S/c1-3-20-13(19)12-11(2)21-14(15-12)17-6-4-5-16(7-8-17)9-10-18/h18H,3-10H2,1-2H3
InChIKeyZYFOYHRTWOTIJF-UHFFFAOYSA-N
XLogP1.13
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-2-(4-propylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526449
ethyl 5-methyl-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526878
ethyl 2-(4-butan-2-ylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526809
ethyl 5-chloro-2-piperidin-1-yl-1,3-thiazole-4-carboxylate
CID 97035612
ethyl 5-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526769
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
methyl 2-(4-ethylazepan-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113307228
4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 65169838
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate
CID 116527186
ethyl 5-methyl-2-(2-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526883
methyl 2-(3-ethyl-4-methylpiperazin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (CID 107226706) is ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCCN(CCO)CC2)sc1C.
What is the InChIKey of ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ZYFOYHRTWOTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-20-13(19)12-11(2)21-14(15-12)17-6-4-5-16(7-8-17)9-10-18/h18H,3-10H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107226706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).