N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide

C18H19N3O2S — CID 10132120

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)s2)c1
InChIInChI=1S/C18H19N3O2S/c19-17(22)11-3-1-2-10(8-11)15-6-7-16(24-15)18(23)21-14-9-12-4-5-13(14)20-12/h1-3,6-8,12-14,20H,4-5,9H2,(H2,19,22)(H,21,23)/t12-,13+,14-/m1/s1
InChIKeyGCEYKEQRKSZLIW-HZSPNIEDSA-N
MW341.44 g/mol
LogP2.14
Rot. Bonds4

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide (PubChem CID 10132120) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide
PubChem CID10132120
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)s2)c1
InChIInChI=1S/C18H19N3O2S/c19-17(22)11-3-1-2-10(8-11)15-6-7-16(24-15)18(23)21-14-9-12-4-5-13(14)20-12/h1-3,6-8,12-14,20H,4-5,9H2,(H2,19,22)(H,21,23)/t12-,13+,14-/m1/s1
InChIKeyGCEYKEQRKSZLIW-HZSPNIEDSA-N
XLogP2.14
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.14
H-Bond Donors ≤ 53
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]-5-(3-carbamoylphenyl)thiophene-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide (CID 10132120) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide is NC(=O)c1cccc(-c2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)s2)c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide?
The InChIKey is GCEYKEQRKSZLIW-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H19N3O2S/c19-17(22)11-3-1-2-10(8-11)15-6-7-16(24-15)18(23)21-14-9-12-4-5-13(14)20-12/h1-3,6-8,12-14,20H,4-5,9H2,(H2,19,22)(H,21,23)/t12-,13+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 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]-5-(3-carbamoylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 10132120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).