(1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H23N3OS — CID 90431360

IUPAC(1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1cc2cc(-c3ccccc3)ccc2s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H23N3OS/c25-14-20(27-24(28)23-17-6-8-19(11-17)26-23)13-21-12-18-10-16(7-9-22(18)29-21)15-4-2-1-3-5-15/h1-5,7,9-10,12,17,19-20,23,26H,6,8,11,13H2,(H,27,28)/t17-,19+,20?,23-/m0/s1
InChIKeyXHIHMNRULDIWFR-GKUGZCSRSA-N
MW401.54 g/mol
LogP4.26
Rot. Bonds5

About (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90431360) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90431360
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name(1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1cc2cc(-c3ccccc3)ccc2s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H23N3OS/c25-14-20(27-24(28)23-17-6-8-19(11-17)26-23)13-21-12-18-10-16(7-9-22(18)29-21)15-4-2-1-3-5-15/h1-5,7,9-10,12,17,19-20,23,26H,6,8,11,13H2,(H,27,28)/t17-,19+,20?,23-/m0/s1
InChIKeyXHIHMNRULDIWFR-GKUGZCSRSA-N
XLogP4.26
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
N-[1-cyano-2-[4-(1H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123600134
N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123442011
N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123602382
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
N-(1-cyano-2-dibenzofuran-2-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123188424
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 91970499
(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130281043
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471941
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90431360) is (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#CC(Cc1cc2cc(-c3ccccc3)ccc2s1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XHIHMNRULDIWFR-GKUGZCSRSA-N. The full InChI is InChI=1S/C24H23N3OS/c25-14-20(27-24(28)23-17-6-8-19(11-17)26-23)13-21-12-18-10-16(7-9-22(18)29-21)15-4-2-1-3-5-15/h1-5,7,9-10,12,17,19-20,23,26H,6,8,11,13H2,(H,27,28)/t17-,19+,20?,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[1-cyano-2-(5-phenyl-1-benzothiophen-2-yl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90431360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).