(3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone

C29H32N4O2S — CID 20887175

IUPAC(3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone
SMILESCOc1cccc(Cn2c(SCc3ccc(C(=O)N4CC(C)CC(C)C4)cc3)nc3ccncc32)c1
InChIInChI=1S/C29H32N4O2S/c1-20-13-21(2)17-32(16-20)28(34)24-9-7-22(8-10-24)19-36-29-31-26-11-12-30-15-27(26)33(29)18-23-5-4-6-25(14-23)35-3/h4-12,14-15,20-21H,13,16-19H2,1-3H3
InChIKeyHIQFJEJSYYHTFS-UHFFFAOYSA-N
MW500.67 g/mol
LogP5.90
Rot. Bonds7

About (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone

(3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone (PubChem CID 20887175) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone
PubChem CID20887175
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC Name(3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone
SMILESCOc1cccc(Cn2c(SCc3ccc(C(=O)N4CC(C)CC(C)C4)cc3)nc3ccncc32)c1
InChIInChI=1S/C29H32N4O2S/c1-20-13-21(2)17-32(16-20)28(34)24-9-7-22(8-10-24)19-36-29-31-26-11-12-30-15-27(26)33(29)18-23-5-4-6-25(14-23)35-3/h4-12,14-15,20-21H,13,16-19H2,1-3H3
InChIKeyHIQFJEJSYYHTFS-UHFFFAOYSA-N
XLogP5.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 20891082
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
N-(furan-2-ylmethyl)-4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20891081
2,3-dihydroindol-1-yl-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 46288215
methyl 4-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzoate
CID 20887072
[4-[[3-[(4-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 20891018
azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 20891272
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 92668537
2-[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-N-methyl-N-phenylacetamide
CID 20890728
N-[(2-methoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288270
N-[(2-chlorophenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288182
4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 98290434

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone?
The IUPAC name of (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone (CID 20887175) is (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone is COc1cccc(Cn2c(SCc3ccc(C(=O)N4CC(C)CC(C)C4)cc3)nc3ccncc32)c1.
What is the InChIKey of (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone?
The InChIKey is HIQFJEJSYYHTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-20-13-21(2)17-32(16-20)28(34)24-9-7-22(8-10-24)19-36-29-31-26-11-12-30-15-27(26)33(29)18-23-5-4-6-25(14-23)35-3/h4-12,14-15,20-21H,13,16-19H2,1-3H3.
What are the key properties of (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone?
(3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone has a molecular weight of 500.67 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperidin-1-yl)-[4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 20887175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).