N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide

C27H27FN6O4S — CID 156799330

IUPACN-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide
SMILESCn1c(=O)[nH]c2ccc(N3CCC(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6)c(O)cc5c4)CC3)cc21
InChIInChI=1S/C27H27FN6O4S/c1-32-21-13-18(3-5-20(21)30-27(32)38)33-8-6-15(7-9-33)10-23(36)29-17-2-4-19-16(11-17)12-22(35)26(25(19)28)34-14-24(37)31-39-34/h2-5,11-13,15,35H,6-10,14H2,1H3,(H,29,36)(H,30,38)(H,31,37)
InChIKeyGIJKDAQUVJXKKL-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.61
Rot. Bonds5

About N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide

N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide (PubChem CID 156799330) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 g/mol. Its IUPAC name is N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide
PubChem CID156799330
Molecular FormulaC27H27FN6O4S
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC NameN-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide
SMILESCn1c(=O)[nH]c2ccc(N3CCC(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6)c(O)cc5c4)CC3)cc21
InChIInChI=1S/C27H27FN6O4S/c1-32-21-13-18(3-5-20(21)30-27(32)38)33-8-6-15(7-9-33)10-23(36)29-17-2-4-19-16(11-17)12-22(35)26(25(19)28)34-14-24(37)31-39-34/h2-5,11-13,15,35H,6-10,14H2,1H3,(H,29,36)(H,30,38)(H,31,37)
InChIKeyGIJKDAQUVJXKKL-UHFFFAOYSA-N
XLogP3.61
TPSA122.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide?
The IUPAC name of N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide (CID 156799330) is N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide is Cn1c(=O)[nH]c2ccc(N3CCC(CC(=O)Nc4ccc5c(F)c(N6CC(=O)NS6)c(O)cc5c4)CC3)cc21.
What is the InChIKey of N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide?
The InChIKey is GIJKDAQUVJXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-32-21-13-18(3-5-20(21)30-27(32)38)33-8-6-15(7-9-33)10-23(36)29-17-2-4-19-16(11-17)12-22(35)26(25(19)28)34-14-24(37)31-39-34/h2-5,11-13,15,35H,6-10,14H2,1H3,(H,29,36)(H,30,38)(H,31,37).
What are the key properties of N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide?
N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide has a molecular weight of 550.62 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-7-hydroxy-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2-[1-(3-methyl-2-oxo-1H-benzimidazol-5-yl)piperidin-4-yl]acetamide is sourced from PubChem (CID 156799330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).