(2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide

C16H14Cl2N4O2 — CID 139417240

IUPAC(2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H](c2cnccn2)[C@@H]2CCN1O2
InChIInChI=1S/C16H14Cl2N4O2/c17-10-2-1-9(7-11(10)18)21-16(23)15-14(12-8-19-4-5-20-12)13-3-6-22(15)24-13/h1-2,4-5,7-8,13-15H,3,6H2,(H,21,23)/t13-,14+,15-/m0/s1
InChIKeyQJCHKQBCNZCVIA-ZNMIVQPWSA-N
MW365.22 g/mol
LogP2.89
Rot. Bonds3

About (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide

(2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 139417240) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID139417240
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name(2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H](c2cnccn2)[C@@H]2CCN1O2
InChIInChI=1S/C16H14Cl2N4O2/c17-10-2-1-9(7-11(10)18)21-16(23)15-14(12-8-19-4-5-20-12)13-3-6-22(15)24-13/h1-2,4-5,7-8,13-15H,3,6H2,(H,21,23)/t13-,14+,15-/m0/s1
InChIKeyQJCHKQBCNZCVIA-ZNMIVQPWSA-N
XLogP2.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510632
(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510777
N-(3-chloro-4-cyanophenyl)-2-(3-pyrazin-2-ylpyrrolidin-1-yl)acetamide
CID 136562069
N-(2-chloro-1,3-benzothiazol-6-yl)-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 166239062
(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510716
(3R)-N-(5-acetamido-2-chlorophenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 94632049
(3S)-N-(5-acetamido-2-chlorophenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 94632050
N-(3,4-dichlorophenyl)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131966
N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3600467
(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 152553350
(3S)-N-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96596420
1-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 16909974

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide (CID 139417240) is (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H](c2cnccn2)[C@@H]2CCN1O2.
What is the InChIKey of (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QJCHKQBCNZCVIA-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c17-10-2-1-9(7-11(10)18)21-16(23)15-14(12-8-19-4-5-20-12)13-3-6-22(15)24-13/h1-2,4-5,7-8,13-15H,3,6H2,(H,21,23)/t13-,14+,15-/m0/s1.
What are the key properties of (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide?
(2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 365.22 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxa-1-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 139417240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).