(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H25N3O3S — CID 90441131

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1(C)OC(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21
InChIInChI=1S/C24H25N3O3S/c1-24(2)19-10-13(4-7-18(19)23(29)30-24)20-8-6-17(31-20)11-16(12-25)27-22(28)21-14-3-5-15(9-14)26-21/h4,6-8,10,14-16,21,26H,3,5,9,11H2,1-2H3,(H,27,28)/t14-,15+,16-,21-/m0/s1
InChIKeyGTXFWAOVSNTSMH-YJXLLHPSSA-N
MW435.55 g/mol
LogP3.51
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90441131) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90441131
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1(C)OC(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21
InChIInChI=1S/C24H25N3O3S/c1-24(2)19-10-13(4-7-18(19)23(29)30-24)20-8-6-17(31-20)11-16(12-25)27-22(28)21-14-3-5-15(9-14)26-21/h4,6-8,10,14-16,21,26H,3,5,9,11H2,1-2H3,(H,27,28)/t14-,15+,16-,21-/m0/s1
InChIKeyGTXFWAOVSNTSMH-YJXLLHPSSA-N
XLogP3.51
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90441131) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC1(C)OC(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)s3)cc21.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is GTXFWAOVSNTSMH-YJXLLHPSSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-24(2)19-10-13(4-7-18(19)23(29)30-24)20-8-6-17(31-20)11-16(12-25)27-22(28)21-14-3-5-15(9-14)26-21/h4,6-8,10,14-16,21,26H,3,5,9,11H2,1-2H3,(H,27,28)/t14-,15+,16-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[5-(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)thiophen-2-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90441131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).