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

C19H23N3O3S — CID 133471016

IUPACpropan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C19H23N3O3S/c1-14(2)25-19(24)15-6-3-8-20-17(15)21-9-5-10-22(12-11-21)18(23)16-7-4-13-26-16/h3-4,6-8,13-14H,5,9-12H2,1-2H3
InChIKeyLEGMTDTVFVDOEP-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.06
Rot. Bonds4

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

propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 133471016) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID133471016
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Namepropan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C19H23N3O3S/c1-14(2)25-19(24)15-6-3-8-20-17(15)21-9-5-10-22(12-11-21)18(23)16-7-4-13-26-16/h3-4,6-8,13-14H,5,9-12H2,1-2H3
InChIKeyLEGMTDTVFVDOEP-UHFFFAOYSA-N
XLogP3.06
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133471014
propan-2-yl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470036
propan-2-yl 2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469899
[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133282779
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
propan-2-yl 2-[3-(acetamidomethyl)piperidin-1-yl]pyridine-3-carboxylate
CID 133468919
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
propan-2-yl 2-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 133470363
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid
CID 2810886
[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate
CID 30580321
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133372675

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 133471016) is propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is LEGMTDTVFVDOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-14(2)25-19(24)15-6-3-8-20-17(15)21-9-5-10-22(12-11-21)18(23)16-7-4-13-26-16/h3-4,6-8,13-14H,5,9-12H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 373.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133471016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).