N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide

C26H25FN4O4S — CID 10229220

IUPACN-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide
SMILESCOc1cc(C(=O)NCC2CNCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)c2ccoc2c1
InChIInChI=1S/C26H25FN4O4S/c1-15-30-23(24(36-15)16-3-5-17(27)6-4-16)26(33)31-9-8-28-13-18(31)14-29-25(32)21-11-19(34-2)12-22-20(21)7-10-35-22/h3-7,10-12,18,28H,8-9,13-14H2,1-2H3,(H,29,32)
InChIKeyIDYMIEIKFOEYDX-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.86
Rot. Bonds6

About N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide

N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide (PubChem CID 10229220) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide
PubChem CID10229220
Molecular FormulaC26H25FN4O4S
Molecular Weight508.58 g/mol
Exact Mass508.16
IUPAC NameN-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide
SMILESCOc1cc(C(=O)NCC2CNCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)c2ccoc2c1
InChIInChI=1S/C26H25FN4O4S/c1-15-30-23(24(36-15)16-3-5-17(27)6-4-16)26(33)31-9-8-28-13-18(31)14-29-25(32)21-11-19(34-2)12-22-20(21)7-10-35-22/h3-7,10-12,18,28H,8-9,13-14H2,1-2H3,(H,29,32)
InChIKeyIDYMIEIKFOEYDX-UHFFFAOYSA-N
XLogP3.86
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide?
The IUPAC name of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide (CID 10229220) is N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide?
The canonical SMILES for N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide is COc1cc(C(=O)NCC2CNCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)c2ccoc2c1.
What is the InChIKey of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide?
The InChIKey is IDYMIEIKFOEYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-15-30-23(24(36-15)16-3-5-17(27)6-4-16)26(33)31-9-8-28-13-18(31)14-29-25(32)21-11-19(34-2)12-22-20(21)7-10-35-22/h3-7,10-12,18,28H,8-9,13-14H2,1-2H3,(H,29,32).
What are the key properties of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide?
N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazin-2-yl]methyl]-6-methoxy-1-benzofuran-4-carboxamide is sourced from PubChem (CID 10229220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).