tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate

C22H31ClN4O2S — CID 87247424

IUPACtert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate
SMILESCCCN(Cc1ccc(-c2ccnc(Cl)n2)s1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31ClN4O2S/c1-5-12-27(16-9-13-26(14-10-16)21(28)29-22(2,3)4)15-17-6-7-19(30-17)18-8-11-24-20(23)25-18/h6-8,11,16H,5,9-10,12-15H2,1-4H3
InChIKeyLXBXLCAIDVEBIM-UHFFFAOYSA-N
MW451.04 g/mol
LogP5.47
Rot. Bonds6

About tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate (PubChem CID 87247424) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate
PubChem CID87247424
Molecular FormulaC22H31ClN4O2S
Molecular Weight451.04 g/mol
Exact Mass450.19
IUPAC Nametert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate
SMILESCCCN(Cc1ccc(-c2ccnc(Cl)n2)s1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31ClN4O2S/c1-5-12-27(16-9-13-26(14-10-16)21(28)29-22(2,3)4)15-17-6-7-19(30-17)18-8-11-24-20(23)25-18/h6-8,11,16H,5,9-10,12-15H2,1-4H3
InChIKeyLXBXLCAIDVEBIM-UHFFFAOYSA-N
XLogP5.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647476
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
CID 86603296
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
CID 126846194
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 4-[2-[4-(2-chloropyrimidin-4-yl)pyrazol-1-yl]-3-cyanopropyl]piperidine-1-carboxylate
CID 86637290
tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
CID 172570267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate (CID 87247424) is tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate is CCCN(Cc1ccc(-c2ccnc(Cl)n2)s1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate?
The InChIKey is LXBXLCAIDVEBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2S/c1-5-12-27(16-9-13-26(14-10-16)21(28)29-22(2,3)4)15-17-6-7-19(30-17)18-8-11-24-20(23)25-18/h6-8,11,16H,5,9-10,12-15H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate has a molecular weight of 451.04 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl-propylamino]piperidine-1-carboxylate is sourced from PubChem (CID 87247424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).