N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide

C27H35N5O5S — CID 143632435

IUPACN-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(OCCn3ccnc3)cc2)c(C)c1
InChIInChI=1S/C27H35N5O5S/c1-20-14-24(36-5)15-21(2)27(20)38(35)31(4)18-25(33)29-16-26(34)30(3)17-22-6-8-23(9-7-22)37-13-12-32-11-10-28-19-32/h6-11,14-15,19H,12-13,16-18H2,1-5H3,(H,29,33)
InChIKeyKIFGRWBUDRCLMB-UHFFFAOYSA-N
MW541.67 g/mol
LogP2.32
Rot. Bonds13

About N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide

N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide (PubChem CID 143632435) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
PubChem CID143632435
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC NameN-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(OCCn3ccnc3)cc2)c(C)c1
InChIInChI=1S/C27H35N5O5S/c1-20-14-24(36-5)15-21(2)27(20)38(35)31(4)18-25(33)29-16-26(34)30(3)17-22-6-8-23(9-7-22)37-13-12-32-11-10-28-19-32/h6-11,14-15,19H,12-13,16-18H2,1-5H3,(H,29,33)
InChIKeyKIFGRWBUDRCLMB-UHFFFAOYSA-N
XLogP2.32
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631969
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632490
N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632202
1-[2-(4-methoxyphenoxy)ethyl]imidazole
CID 868397
2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide
CID 143632449
N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632213
N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631952
dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
CID 66648818
methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
1-[2-(4-ethylphenoxy)ethyl]imidazole
CID 867238
N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143632013
N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol
CID 143632212

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?
The IUPAC name of N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide (CID 143632435) is N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide.
What is the SMILES notation for N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?
The canonical SMILES for N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide is COc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(OCCn3ccnc3)cc2)c(C)c1.
What is the InChIKey of N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?
The InChIKey is KIFGRWBUDRCLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-20-14-24(36-5)15-21(2)27(20)38(35)31(4)18-25(33)29-16-26(34)30(3)17-22-6-8-23(9-7-22)37-13-12-32-11-10-28-19-32/h6-11,14-15,19H,12-13,16-18H2,1-5H3,(H,29,33).
What are the key properties of N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?
N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide has a molecular weight of 541.67 g/mol, XLogP of 2.32, 13 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-ylethoxy)phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 143632435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).