N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide

C27H31N3O4S — CID 69310408

IUPACN-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESCCc1sccc1N1CCC(NC(=O)C2(NC(=O)c3cc4ccccc4o3)CCCCC2)C(=O)C1
InChIInChI=1S/C27H31N3O4S/c1-2-24-20(11-15-35-24)30-14-10-19(21(31)17-30)28-26(33)27(12-6-3-7-13-27)29-25(32)23-16-18-8-4-5-9-22(18)34-23/h4-5,8-9,11,15-16,19H,2-3,6-7,10,12-14,17H2,1H3,(H,28,33)(H,29,32)
InChIKeyIOTQRGVNIFHFTQ-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.45
Rot. Bonds6

About N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide

N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide (PubChem CID 69310408) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
PubChem CID69310408
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESCCc1sccc1N1CCC(NC(=O)C2(NC(=O)c3cc4ccccc4o3)CCCCC2)C(=O)C1
InChIInChI=1S/C27H31N3O4S/c1-2-24-20(11-15-35-24)30-14-10-19(21(31)17-30)28-26(33)27(12-6-3-7-13-27)29-25(32)23-16-18-8-4-5-9-22(18)34-23/h4-5,8-9,11,15-16,19H,2-3,6-7,10,12-14,17H2,1H3,(H,28,33)(H,29,32)
InChIKeyIOTQRGVNIFHFTQ-UHFFFAOYSA-N
XLogP4.45
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide (CID 69310408) is N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide is CCc1sccc1N1CCC(NC(=O)C2(NC(=O)c3cc4ccccc4o3)CCCCC2)C(=O)C1.
What is the InChIKey of N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The InChIKey is IOTQRGVNIFHFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-2-24-20(11-15-35-24)30-14-10-19(21(31)17-30)28-26(33)27(12-6-3-7-13-27)29-25(32)23-16-18-8-4-5-9-22(18)34-23/h4-5,8-9,11,15-16,19H,2-3,6-7,10,12-14,17H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(2-ethylthiophen-3-yl)-3-oxopiperidin-4-yl]carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69310408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).