(2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C18H20ClN3O3 — CID 31164160

IUPAC(2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1nc(C2(NC(=O)[C@@H]3Cc4cc(Cl)ccc4O3)CCCCC2)no1
InChIInChI=1S/C18H20ClN3O3/c1-11-20-17(22-25-11)18(7-3-2-4-8-18)21-16(23)15-10-12-9-13(19)5-6-14(12)24-15/h5-6,9,15H,2-4,7-8,10H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyADNJNBHSILREQN-HNNXBMFYSA-N
MW361.83 g/mol
LogP3.31
Rot. Bonds3

About (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 31164160) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID31164160
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name(2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1nc(C2(NC(=O)[C@@H]3Cc4cc(Cl)ccc4O3)CCCCC2)no1
InChIInChI=1S/C18H20ClN3O3/c1-11-20-17(22-25-11)18(7-3-2-4-8-18)21-16(23)15-10-12-9-13(19)5-6-14(12)24-15/h5-6,9,15H,2-4,7-8,10H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyADNJNBHSILREQN-HNNXBMFYSA-N
XLogP3.31
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 31164160) is (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1nc(C2(NC(=O)[C@@H]3Cc4cc(Cl)ccc4O3)CCCCC2)no1.
What is the InChIKey of (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ADNJNBHSILREQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11-20-17(22-25-11)18(7-3-2-4-8-18)21-16(23)15-10-12-9-13(19)5-6-14(12)24-15/h5-6,9,15H,2-4,7-8,10H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 31164160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).