5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one

C26H35FN4O2S — CID 110281020

IUPAC5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one
SMILESCN1C(=O)CCC(C(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)C1c1ccc(F)cc1
InChIInChI=1S/C26H35FN4O2S/c1-26(2,3)25-28-20(17-34-25)16-30-12-5-13-31(15-14-30)24(33)21-10-11-22(32)29(4)23(21)18-6-8-19(27)9-7-18/h6-9,17,21,23H,5,10-16H2,1-4H3
InChIKeyVMSBTHCYXMHEAW-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.22
Rot. Bonds4

About 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one

5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one (PubChem CID 110281020) has the molecular formula C26H35FN4O2S and a molecular weight of 486.66 g/mol. Its IUPAC name is 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one
PubChem CID110281020
Molecular FormulaC26H35FN4O2S
Molecular Weight486.66 g/mol
Exact Mass486.25
IUPAC Name5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one
SMILESCN1C(=O)CCC(C(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)C1c1ccc(F)cc1
InChIInChI=1S/C26H35FN4O2S/c1-26(2,3)25-28-20(17-34-25)16-30-12-5-13-31(15-14-30)24(33)21-10-11-22(32)29(4)23(21)18-6-8-19(27)9-7-18/h6-9,17,21,23H,5,10-16H2,1-4H3
InChIKeyVMSBTHCYXMHEAW-UHFFFAOYSA-N
XLogP4.22
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one?
The IUPAC name of 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one (CID 110281020) is 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one?
The canonical SMILES for 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one is CN1C(=O)CCC(C(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)C1c1ccc(F)cc1.
What is the InChIKey of 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one?
The InChIKey is VMSBTHCYXMHEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O2S/c1-26(2,3)25-28-20(17-34-25)16-30-12-5-13-31(15-14-30)24(33)21-10-11-22(32)29(4)23(21)18-6-8-19(27)9-7-18/h6-9,17,21,23H,5,10-16H2,1-4H3.
What are the key properties of 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one?
5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one has a molecular weight of 486.66 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-6-(4-fluorophenyl)-1-methylpiperidin-2-one is sourced from PubChem (CID 110281020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).