N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide

C14H17N3O2S — CID 97092652

IUPACN-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide
SMILESCNC(=O)Cc1noc(-c2cc3c(s2)CC[C@H](C)C3)n1
InChIInChI=1S/C14H17N3O2S/c1-8-3-4-10-9(5-8)6-11(20-10)14-16-12(17-19-14)7-13(18)15-2/h6,8H,3-5,7H2,1-2H3,(H,15,18)/t8-/m0/s1
InChIKeyIDZSGCQXIZMFBC-QMMMGPOBSA-N
MW291.38 g/mol
LogP2.21
Rot. Bonds3

About N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide

N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide (PubChem CID 97092652) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide
PubChem CID97092652
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide
SMILESCNC(=O)Cc1noc(-c2cc3c(s2)CC[C@H](C)C3)n1
InChIInChI=1S/C14H17N3O2S/c1-8-3-4-10-9(5-8)6-11(20-10)14-16-12(17-19-14)7-13(18)15-2/h6,8H,3-5,7H2,1-2H3,(H,15,18)/t8-/m0/s1
InChIKeyIDZSGCQXIZMFBC-QMMMGPOBSA-N
XLogP2.21
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide (CID 97092652) is N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide is CNC(=O)Cc1noc(-c2cc3c(s2)CC[C@H](C)C3)n1.
What is the InChIKey of N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide?
The InChIKey is IDZSGCQXIZMFBC-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-3-4-10-9(5-8)6-11(20-10)14-16-12(17-19-14)7-13(18)15-2/h6,8H,3-5,7H2,1-2H3,(H,15,18)/t8-/m0/s1.
What are the key properties of N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide?
N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide has a molecular weight of 291.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 97092652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).