N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide

C24H28FN5O4S — CID 144785570

IUPACN-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide
SMILESCOc1cc(CN2CCC(N(C)C(=O)n3cnc(-c4ccc(OS(N)=O)cc4)c3)CC2)ccc1F
InChIInChI=1S/C24H28FN5O4S/c1-28(19-9-11-29(12-10-19)14-17-3-8-21(25)23(13-17)33-2)24(31)30-15-22(27-16-30)18-4-6-20(7-5-18)34-35(26)32/h3-8,13,15-16,19H,9-12,14,26H2,1-2H3
InChIKeyCEDDARPJYRDTHC-UHFFFAOYSA-N
MW501.58 g/mol
LogP3.18
Rot. Bonds7

About N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide

N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide (PubChem CID 144785570) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide
PubChem CID144785570
Molecular FormulaC24H28FN5O4S
Molecular Weight501.58 g/mol
Exact Mass501.18
IUPAC NameN-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide
SMILESCOc1cc(CN2CCC(N(C)C(=O)n3cnc(-c4ccc(OS(N)=O)cc4)c3)CC2)ccc1F
InChIInChI=1S/C24H28FN5O4S/c1-28(19-9-11-29(12-10-19)14-17-3-8-21(25)23(13-17)33-2)24(31)30-15-22(27-16-30)18-4-6-20(7-5-18)34-35(26)32/h3-8,13,15-16,19H,9-12,14,26H2,1-2H3
InChIKeyCEDDARPJYRDTHC-UHFFFAOYSA-N
XLogP3.18
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide?
The IUPAC name of N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide (CID 144785570) is N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide.
What is the SMILES notation for N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide?
The canonical SMILES for N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide is COc1cc(CN2CCC(N(C)C(=O)n3cnc(-c4ccc(OS(N)=O)cc4)c3)CC2)ccc1F.
What is the InChIKey of N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide?
The InChIKey is CEDDARPJYRDTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-28(19-9-11-29(12-10-19)14-17-3-8-21(25)23(13-17)33-2)24(31)30-15-22(27-16-30)18-4-6-20(7-5-18)34-35(26)32/h3-8,13,15-16,19H,9-12,14,26H2,1-2H3.
What are the key properties of N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide?
N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methyl-4-(4-sulfinamoyloxyphenyl)imidazole-1-carboxamide is sourced from PubChem (CID 144785570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).