tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde

C89H92N12O9S4 — CID 161491068

IUPACtert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde
SMILESCc1cc(CN(C(=O)OC(C)(C)C)c2ccc(Sc3ccncc3C3OCCO3)cc2)ccn1.Cc1cc(CN(C)c2ccc(Sc3ccncc3C3OCCO3)cc2)ccn1.Cc1cc(CN(C)c2ccc(Sc3ccncc3C=O)cc2)ccn1.Cc1cc(CNc2ccc(Sc3ccncc3C3OCCO3)cc2)ccn1
InChIInChI=1S/C26H29N3O4S.C22H23N3O2S.C21H21N3O2S.C20H19N3OS/c1-18-15-19(9-12-28-18)17-29(25(30)33-26(2,3)4)20-5-7-21(8-6-20)34-23-10-11-27-16-22(23)24-31-13-14-32-24;1-16-13-17(7-10-24-16)15-25(2)18-3-5-19(6-4-18)28-21-8-9-23-14-20(21)22-26-11-12-27-22;1-15-12-16(6-9-23-15)13-24-17-2-4-18(5-3-17)27-20-7-8-22-14-19(20)21-25-10-11-26-21;1-15-11-16(7-10-22-15)13-23(2)18-3-5-19(6-4-18)25-20-8-9-21-12-17(20)14-24/h5-12,15-16,24H,13-14,17H2,1-4H3;3-10,13-14,22H,11-12,15H2,1-2H3;2-9,12,14,21,24H,10-11,13H2,1H3;3-12,14H,13H2,1-2H3
InChIKeyWFPOSCGLUZJYAE-UHFFFAOYSA-N
MW1602.06 g/mol
LogP19.52
Rot. Bonds24

About tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde

tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde (PubChem CID 161491068) has the molecular formula C89H92N12O9S4 and a molecular weight of 1602.06 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde
PubChem CID161491068
Molecular FormulaC89H92N12O9S4
Molecular Weight1602.06 g/mol
Exact Mass1600.60
IUPAC Nametert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde
SMILESCc1cc(CN(C(=O)OC(C)(C)C)c2ccc(Sc3ccncc3C3OCCO3)cc2)ccn1.Cc1cc(CN(C)c2ccc(Sc3ccncc3C3OCCO3)cc2)ccn1.Cc1cc(CN(C)c2ccc(Sc3ccncc3C=O)cc2)ccn1.Cc1cc(CNc2ccc(Sc3ccncc3C3OCCO3)cc2)ccn1
InChIInChI=1S/C26H29N3O4S.C22H23N3O2S.C21H21N3O2S.C20H19N3OS/c1-18-15-19(9-12-28-18)17-29(25(30)33-26(2,3)4)20-5-7-21(8-6-20)34-23-10-11-27-16-22(23)24-31-13-14-32-24;1-16-13-17(7-10-24-16)15-25(2)18-3-5-19(6-4-18)28-21-8-9-23-14-20(21)22-26-11-12-27-22;1-15-12-16(6-9-23-15)13-24-17-2-4-18(5-3-17)27-20-7-8-22-14-19(20)21-25-10-11-26-21;1-15-11-16(7-10-22-15)13-23(2)18-3-5-19(6-4-18)25-20-8-9-21-12-17(20)14-24/h5-12,15-16,24H,13-14,17H2,1-4H3;3-10,13-14,22H,11-12,15H2,1-2H3;2-9,12,14,21,24H,10-11,13H2,1H3;3-12,14H,13H2,1-2H3
InChIKeyWFPOSCGLUZJYAE-UHFFFAOYSA-N
XLogP19.52
TPSA223.62 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.06
LogP ≤ 519.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde?
The IUPAC name of tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde (CID 161491068) is tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde.
What is the SMILES notation for tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde?
The canonical SMILES for tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde is Cc1cc(CN(C(=O)OC(C)(C)C)c2ccc(Sc3ccncc3C3OCCO3)cc2)ccn1.Cc1cc(CN(C)c2ccc(Sc3ccncc3C3OCCO3)cc2)ccn1.Cc1cc(CN(C)c2ccc(Sc3ccncc3C=O)cc2)ccn1.Cc1cc(CNc2ccc(Sc3ccncc3C3OCCO3)cc2)ccn1.
What is the InChIKey of tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde?
The InChIKey is WFPOSCGLUZJYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S.C22H23N3O2S.C21H21N3O2S.C20H19N3OS/c1-18-15-19(9-12-28-18)17-29(25(30)33-26(2,3)4)20-5-7-21(8-6-20)34-23-10-11-27-16-22(23)24-31-13-14-32-24;1-16-13-17(7-10-24-16)15-25(2)18-3-5-19(6-4-18)28-21-8-9-23-14-20(21)22-26-11-12-27-22;1-15-12-16(6-9-23-15)13-24-17-2-4-18(5-3-17)27-20-7-8-22-14-19(20)21-25-10-11-26-21;1-15-11-16(7-10-22-15)13-23(2)18-3-5-19(6-4-18)25-20-8-9-21-12-17(20)14-24/h5-12,15-16,24H,13-14,17H2,1-4H3;3-10,13-14,22H,11-12,15H2,1-2H3;2-9,12,14,21,24H,10-11,13H2,1H3;3-12,14H,13H2,1-2H3.
What are the key properties of tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde?
tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde has a molecular weight of 1602.06 g/mol, XLogP of 19.52, 24 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde is sourced from PubChem (CID 161491068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).