ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

C18H21N3O3S — CID 133471014

IUPACethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3O3S/c1-2-24-18(23)14-6-3-8-19-16(14)20-9-5-10-21(12-11-20)17(22)15-7-4-13-25-15/h3-4,6-8,13H,2,5,9-12H2,1H3
InChIKeyIDPIKYCVRDIBHT-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 133471014) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID133471014
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3O3S/c1-2-24-18(23)14-6-3-8-19-16(14)20-9-5-10-21(12-11-20)17(22)15-7-4-13-25-15/h3-4,6-8,13H,2,5,9-12H2,1H3
InChIKeyIDPIKYCVRDIBHT-UHFFFAOYSA-N
XLogP2.67
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133471016
ethyl 2-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoate
CID 113080733
ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469644
ethyl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470034
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate
CID 59699606
ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469859
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520246
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
2-ethoxyethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55569349
[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133282779

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 133471014) is ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is IDPIKYCVRDIBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-2-24-18(23)14-6-3-8-19-16(14)20-9-5-10-21(12-11-20)17(22)15-7-4-13-25-15/h3-4,6-8,13H,2,5,9-12H2,1H3.
What are the key properties of ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133471014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).