tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol

C28H46N4O4S — CID 143001406

IUPACtert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol
SMILESCC.COc1ccc(CNc2ncccc2CNC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1.CS
InChIInChI=1S/C25H36N4O4.C2H6.CH4S/c1-25(2,3)33-24(30)29-13-10-20(11-14-29)27-17-19-7-6-12-26-23(19)28-16-18-8-9-21(31-4)15-22(18)32-5;2*1-2/h6-9,12,15,20,27H,10-11,13-14,16-17H2,1-5H3,(H,26,28);1-2H3;2H,1H3
InChIKeyGEWHYTYYDSGDNC-UHFFFAOYSA-N
MW534.77 g/mol
LogP5.77
Rot. Bonds8

About tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol

tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol (PubChem CID 143001406) has the molecular formula C28H46N4O4S and a molecular weight of 534.77 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol
PubChem CID143001406
Molecular FormulaC28H46N4O4S
Molecular Weight534.77 g/mol
Exact Mass534.32
IUPAC Nametert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol
SMILESCC.COc1ccc(CNc2ncccc2CNC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1.CS
InChIInChI=1S/C25H36N4O4.C2H6.CH4S/c1-25(2,3)33-24(30)29-13-10-20(11-14-29)27-17-19-7-6-12-26-23(19)28-16-18-8-9-21(31-4)15-22(18)32-5;2*1-2/h6-9,12,15,20,27H,10-11,13-14,16-17H2,1-5H3,(H,26,28);1-2H3;2H,1H3
InChIKeyGEWHYTYYDSGDNC-UHFFFAOYSA-N
XLogP5.77
TPSA84.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol with MolForge

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Related Compounds

tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 67276766
tert-butyl 4-[(4-ethoxy-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 58742047
tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142515995
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
CID 142749837
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
tert-butyl 4-[2-(2-amino-3-pyridinyl)ethylamino]piperidine-1-carboxylate
CID 68535771
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
2-[(2,4-dimethoxyphenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319491
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol?
The IUPAC name of tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol (CID 143001406) is tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol.
What is the SMILES notation for tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol?
The canonical SMILES for tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol is CC.COc1ccc(CNc2ncccc2CNC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1.CS.
What is the InChIKey of tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol?
The InChIKey is GEWHYTYYDSGDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4.C2H6.CH4S/c1-25(2,3)33-24(30)29-13-10-20(11-14-29)27-17-19-7-6-12-26-23(19)28-16-18-8-9-21(31-4)15-22(18)32-5;2*1-2/h6-9,12,15,20,27H,10-11,13-14,16-17H2,1-5H3,(H,26,28);1-2H3;2H,1H3.
What are the key properties of tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol?
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol has a molecular weight of 534.77 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol is sourced from PubChem (CID 143001406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).