N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide

C18H20N2O2S — CID 70027855

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)sc1-c1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-22-15-10-16(23-17(15)11-5-3-2-4-6-11)18(21)20-14-9-12-7-8-13(14)19-12/h2-6,10,12-14,19H,7-9H2,1H3,(H,20,21)/t12-,13+,14-/m1/s1
InChIKeyMKTAAAVNCWVIBP-HZSPNIEDSA-N
MW328.44 g/mol
LogP3.05
Rot. Bonds4

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide (PubChem CID 70027855) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide
PubChem CID70027855
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide
SMILESCOc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)sc1-c1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-22-15-10-16(23-17(15)11-5-3-2-4-6-11)18(21)20-14-9-12-7-8-13(14)19-12/h2-6,10,12-14,19H,7-9H2,1H3,(H,20,21)/t12-,13+,14-/m1/s1
InChIKeyMKTAAAVNCWVIBP-HZSPNIEDSA-N
XLogP3.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide (CID 70027855) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide is COc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3)sc1-c1ccccc1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide?
The InChIKey is MKTAAAVNCWVIBP-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-22-15-10-16(23-17(15)11-5-3-2-4-6-11)18(21)20-14-9-12-7-8-13(14)19-12/h2-6,10,12-14,19H,7-9H2,1H3,(H,20,21)/t12-,13+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 70027855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).