N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide

C25H29N3O4S — CID 19813097

IUPACN-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCOc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccc(NC(C)=O)cc3)O2)cc1
InChIInChI=1S/C25H29N3O4S/c1-19(29)27-21-5-9-24(10-6-21)33-16-23-15-31-25(32-23,17-28-14-13-26-18-28)12-11-20-3-7-22(30-2)8-4-20/h3-10,13-14,18,23H,11-12,15-17H2,1-2H3,(H,27,29)
InChIKeyAXLUPDNWSHSUSZ-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.39
Rot. Bonds10

About N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 19813097) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide
PubChem CID19813097
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCOc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccc(NC(C)=O)cc3)O2)cc1
InChIInChI=1S/C25H29N3O4S/c1-19(29)27-21-5-9-24(10-6-21)33-16-23-15-31-25(32-23,17-28-14-13-26-18-28)12-11-20-3-7-22(30-2)8-4-20/h3-10,13-14,18,23H,11-12,15-17H2,1-2H3,(H,27,29)
InChIKeyAXLUPDNWSHSUSZ-UHFFFAOYSA-N
XLogP4.39
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70532425
1-[[4-[(3-methoxyphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508149
1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25142802
1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507891
4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline
CID 19813073
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508103
1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507808
1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 19813149
1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507852

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide (CID 19813097) is N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide is COc1ccc(CCC2(Cn3ccnc3)OCC(CSc3ccc(NC(C)=O)cc3)O2)cc1.
What is the InChIKey of N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide?
The InChIKey is AXLUPDNWSHSUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-19(29)27-21-5-9-24(10-6-21)33-16-23-15-31-25(32-23,17-28-14-13-26-18-28)12-11-20-3-7-22(30-2)8-4-20/h3-10,13-14,18,23H,11-12,15-17H2,1-2H3,(H,27,29).
What are the key properties of N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide?
N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 467.59 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 19813097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).