N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline

C27H28ClFN4OS — CID 11466379

IUPACN-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)CCSc2ncc(CN(C)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClFN4OS/c1-31(22-12-14-26(34-3)15-13-22)16-17-35-27-30-18-25(33(27)24-8-4-20(28)5-9-24)19-32(2)23-10-6-21(29)7-11-23/h4-15,18H,16-17,19H2,1-3H3
InChIKeyNMNZGIZRDWRRSD-UHFFFAOYSA-N
MW511.07 g/mol
LogP6.54
Rot. Bonds10

About N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline

N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline (PubChem CID 11466379) has the molecular formula C27H28ClFN4OS and a molecular weight of 511.07 g/mol. Its IUPAC name is N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline.

Molecular Properties

Compound NameN-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline
PubChem CID11466379
Molecular FormulaC27H28ClFN4OS
Molecular Weight511.07 g/mol
Exact Mass510.17
IUPAC NameN-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)CCSc2ncc(CN(C)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClFN4OS/c1-31(22-12-14-26(34-3)15-13-22)16-17-35-27-30-18-25(33(27)24-8-4-20(28)5-9-24)19-32(2)23-10-6-21(29)7-11-23/h4-15,18H,16-17,19H2,1-3H3
InChIKeyNMNZGIZRDWRRSD-UHFFFAOYSA-N
XLogP6.54
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline?
The IUPAC name of N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline (CID 11466379) is N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline.
What is the SMILES notation for N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline?
The canonical SMILES for N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline is COc1ccc(N(C)CCSc2ncc(CN(C)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline?
The InChIKey is NMNZGIZRDWRRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4OS/c1-31(22-12-14-26(34-3)15-13-22)16-17-35-27-30-18-25(33(27)24-8-4-20(28)5-9-24)19-32(2)23-10-6-21(29)7-11-23/h4-15,18H,16-17,19H2,1-3H3.
What are the key properties of N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline?
N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline has a molecular weight of 511.07 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-chlorophenyl)-5-[(4-fluoro-N-methylanilino)methyl]imidazol-2-yl]sulfanylethyl]-4-methoxy-N-methylaniline is sourced from PubChem (CID 11466379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).