N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide

C25H33FN4O3S — CID 24736519

IUPACN-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(C(=O)Nc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C25H33FN4O3S/c1-34(32,33)24-9-3-2-6-20(24)19-28-14-10-23(11-15-28)29-12-5-13-30(17-16-29)25(31)27-22-8-4-7-21(26)18-22/h2-4,6-9,18,23H,5,10-17,19H2,1H3,(H,27,31)
InChIKeyUEGORNRGXKGHSV-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.43
Rot. Bonds5

About N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide

N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 24736519) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID24736519
Molecular FormulaC25H33FN4O3S
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC NameN-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(C(=O)Nc3cccc(F)c3)CC2)CC1
InChIInChI=1S/C25H33FN4O3S/c1-34(32,33)24-9-3-2-6-20(24)19-28-14-10-23(11-15-28)29-12-5-13-30(17-16-29)25(31)27-22-8-4-7-21(26)18-22/h2-4,6-9,18,23H,5,10-17,19H2,1H3,(H,27,31)
InChIKeyUEGORNRGXKGHSV-UHFFFAOYSA-N
XLogP3.43
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide (CID 24736519) is N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide is CS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(C(=O)Nc3cccc(F)c3)CC2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is UEGORNRGXKGHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-34(32,33)24-9-3-2-6-20(24)19-28-14-10-23(11-15-28)29-12-5-13-30(17-16-29)25(31)27-22-8-4-7-21(26)18-22/h2-4,6-9,18,23H,5,10-17,19H2,1H3,(H,27,31).
What are the key properties of N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide?
N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 24736519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).