N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

C28H38FN5O4S — CID 142620817

IUPACN-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(c1nc2c(F)cc(CC3CCN(S(C)(=O)=O)CC3)cc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C28H38FN5O4S/c1-18-22(17-38-33-18)28(35)32-25(21-8-6-4-3-5-7-9-21)27-30-24-16-20(15-23(29)26(24)31-27)14-19-10-12-34(13-11-19)39(2,36)37/h15-17,19,21,25H,3-14H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyJWIJRLGVXWVJDZ-UHFFFAOYSA-N
MW559.71 g/mol
LogP5.04
Rot. Bonds7

About N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 142620817) has the molecular formula C28H38FN5O4S and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID142620817
Molecular FormulaC28H38FN5O4S
Molecular Weight559.71 g/mol
Exact Mass559.26
IUPAC NameN-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(c1nc2c(F)cc(CC3CCN(S(C)(=O)=O)CC3)cc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C28H38FN5O4S/c1-18-22(17-38-33-18)28(35)32-25(21-8-6-4-3-5-7-9-21)27-30-24-16-20(15-23(29)26(24)31-27)14-19-10-12-34(13-11-19)39(2,36)37/h15-17,19,21,25H,3-14H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyJWIJRLGVXWVJDZ-UHFFFAOYSA-N
XLogP5.04
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 142620817) is N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)NC(c1nc2c(F)cc(CC3CCN(S(C)(=O)=O)CC3)cc2[nH]1)C1CCCCCCC1.
What is the InChIKey of N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is JWIJRLGVXWVJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O4S/c1-18-22(17-38-33-18)28(35)32-25(21-8-6-4-3-5-7-9-21)27-30-24-16-20(15-23(29)26(24)31-27)14-19-10-12-34(13-11-19)39(2,36)37/h15-17,19,21,25H,3-14H2,1-2H3,(H,30,31)(H,32,35).
What are the key properties of N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 559.71 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 142620817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).