ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate

C22H27N3O3S — CID 24654691

IUPACethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cccnc2Sc2cc(C)ccc2C)CC1
InChIInChI=1S/C22H27N3O3S/c1-4-28-22(27)25-12-9-17(10-13-25)24-20(26)18-6-5-11-23-21(18)29-19-14-15(2)7-8-16(19)3/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3,(H,24,26)
InChIKeyUCOJACYLOGSWCM-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.20
Rot. Bonds5

About ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 24654691) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID24654691
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Nameethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cccnc2Sc2cc(C)ccc2C)CC1
InChIInChI=1S/C22H27N3O3S/c1-4-28-22(27)25-12-9-17(10-13-25)24-20(26)18-6-5-11-23-21(18)29-19-14-15(2)7-8-16(19)3/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3,(H,24,26)
InChIKeyUCOJACYLOGSWCM-UHFFFAOYSA-N
XLogP4.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655240
N-cyclopropyl-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 32620499
2-(2,4-dimethylphenyl)sulfanyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 55848235
2-(2,4-dimethylphenyl)sulfanyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 55658083
ethyl 4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carboxylate
CID 59150729
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]piperidine-1-carboxylate
CID 24644251
2-(3,4-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 134037313
N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 38196668
ethyl 4-[(2-amino-3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 110451817
2-(2,5-dimethylphenyl)sulfanyl-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]pyridine-3-carboxamide
CID 32626227
2-(2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 24628486
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate (CID 24654691) is ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cccnc2Sc2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is UCOJACYLOGSWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-28-22(27)25-12-9-17(10-13-25)24-20(26)18-6-5-11-23-21(18)29-19-14-15(2)7-8-16(19)3/h5-8,11,14,17H,4,9-10,12-13H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 24654691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).