N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C42H48N4O6S — CID 18342996

IUPACN-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4cccc(SC)c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C42H48N4O6S/c1-47-37-21-30(22-38(48-2)41(37)51-5)35-19-28(11-15-43-35)26-45-17-13-32(14-18-45)46(33-9-8-10-34(25-33)53-7)27-29-12-16-44-36(20-29)31-23-39(49-3)42(52-6)40(24-31)50-4/h8-12,15-16,19-25,32H,13-14,17-18,26-27H2,1-7H3
InChIKeyRXSACFSKXWATSE-UHFFFAOYSA-N
MW736.93 g/mol
LogP8.26
Rot. Bonds15

About N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18342996) has the molecular formula C42H48N4O6S and a molecular weight of 736.93 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID18342996
Molecular FormulaC42H48N4O6S
Molecular Weight736.93 g/mol
Exact Mass736.33
IUPAC NameN-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4cccc(SC)c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C42H48N4O6S/c1-47-37-21-30(22-38(48-2)41(37)51-5)35-19-28(11-15-43-35)26-45-17-13-32(14-18-45)46(33-9-8-10-34(25-33)53-7)27-29-12-16-44-36(20-29)31-23-39(49-3)42(52-6)40(24-31)50-4/h8-12,15-16,19-25,32H,13-14,17-18,26-27H2,1-7H3
InChIKeyRXSACFSKXWATSE-UHFFFAOYSA-N
XLogP8.26
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.93
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine with MolForge

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Related Compounds

N-(3-methylsulfanylphenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 18342995
N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 70024438
N-(4-methoxyphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174095
N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174152
N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 20765920
N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 12043139
(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride
CID 68918610
N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)piperidin-4-amine
CID 142906198
4-[(4-methylpiperidin-1-yl)methyl]-2-(3,4,5-trimethoxyphenyl)pyridine
CID 21338831
methane;N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 158522355
5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol
CID 142818250
N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-cyclopropyl-5-methoxy-4-propylphenyl)-4-pyridinyl]methyl]-N-phenylpiperidin-4-amine
CID 142218021

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 18342996) is N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)c4cccc(SC)c4)CC3)ccn2)cc(OC)c1OC.
What is the InChIKey of N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is RXSACFSKXWATSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O6S/c1-47-37-21-30(22-38(48-2)41(37)51-5)35-19-28(11-15-43-35)26-45-17-13-32(14-18-45)46(33-9-8-10-34(25-33)53-7)27-29-12-16-44-36(20-29)31-23-39(49-3)42(52-6)40(24-31)50-4/h8-12,15-16,19-25,32H,13-14,17-18,26-27H2,1-7H3.
What are the key properties of N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 736.93 g/mol, XLogP of 8.26, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18342996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).